3-Isonitroso-2,4-pentanedione - CAS 29917-12-2

Catalog:	BB020381
Product Name:	3-Isonitroso-2,4-pentanedione
CAS:	29917-12-2
Synonyms:	(E)-4-hydroxy-3-nitroso-3-penten-2-one; (E)-4-hydroxy-3-nitrosopent-3-en-2-one

Technical Data

Patents

Computed Properties

IUPAC Name:	(E)-4-hydroxy-3-nitrosopent-3-en-2-one
Description:	3-Isonitroso-2,4-pentanedione (CAS# 29917-12-2) is a useful research chemical.
Molecular Weight:	129.11
Molecular Formula:	C5H7NO3
Canonical SMILES:	CC(=C(C(=O)C)N=O)O
InChI:	InChI=1S/C5H7NO3/c1-3(7)5(6-9)4(2)8/h7H,1-2H3/b5-3+
InChI Key:	BMFNDMNRYPFUPF-HWKANZROSA-N
Boiling Point:	255.2 °C at 760 mmHg
Density:	1.19 g/cm³
MDL:	MFCD00466577
LogP:	-0.00540

Publication Number	Title	Priority Date
US-2011124881-A1	Process of forming a pyrrole compound	20090519
US-2010204285-A1	Trans-3-aza-bicyclo[3.1.0]hexane derivatives	20070727
US-2010016401-A1	3-aza-bicyclo[3.1.0]hexane derivatives	20060929
US-2001051651-A1	1,3,6,-trihydro-6-aza-3-oxapentalen-2-one derivatives for the treatment of neoplasia	19981019
US-6455703-B2	1,3,6,-Trihydro-6-aza-3-oxapentalen-2-one derivatives for the treatment of neoplasia	19981019

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Complexity:	171
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	129.042593085
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	129.042593085
Rotatable Bond Count:	1
Topological Polar Surface Area:	66.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3