3-Oxocyclobutanecarbonitrile - CAS 20249-16-5

Catalog:	BB015734
Product Name:	3-Oxocyclobutanecarbonitrile
CAS:	20249-16-5
Synonyms:	3-oxo-1-cyclobutanecarbonitrile; 3-oxocyclobutane-1-carbonitrile

Technical Data

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Computed Properties

IUPAC Name:	3-oxocyclobutane-1-carbonitrile
Description:	3-Oxocyclobutanecarbonitrile (CAS# 20249-16-5) is a useful research chemical.
Molecular Weight:	95.10
Molecular Formula:	C5H5NO
Canonical SMILES:	C1C(CC1=O)C#N
InChI:	InChI=1S/C5H5NO/c6-3-4-1-5(7)2-4/h4H,1-2H2
InChI Key:	MSAGLWTVMUDVDT-UHFFFAOYSA-N
Boiling Point:	249.149 °C at 760 mmHg
Density:	1.133 g/cm³
MDL:	MFCD01087798
LogP:	0.48908

Publication Number	Title	Priority Date
WO-2021203007-A1	Substituted 5-hydroxyindole compounds as modulators of alpha-1 antitrypsin	20200403
WO-2021154997-A1	Inhibitors of apol1 and methods of using same	20200129
WO-2021032148-A1	Aminopyrazine compounds as hpk1 inhibitor and the use thereof	20190821
KR-102112336-B1	Heterocyclic compound as a protein kinase inhibitor	20190812
KR-20190096917-A	Heterocylic compound as a protein kinase inhibitor	20190812

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
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[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]; H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]; H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	133
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	95.037113783
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	95.037113783
Rotatable Bond Count:	0
Topological Polar Surface Area:	40.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.6