3-Bromo-4-methyl-5-nitro-2-pyridinone - CAS 1049706-72-0

Catalog:	BB001530
Product Name:	3-Bromo-4-methyl-5-nitro-2-pyridinone
CAS:	1049706-72-0
Synonyms:	3-bromo-4-methyl-5-nitro-1H-pyridin-2-one; 3-bromo-4-methyl-5-nitro-1H-pyridin-2-one

Technical Data

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Computed Properties

IUPAC Name:	3-bromo-4-methyl-5-nitro-1H-pyridin-2-one
Description:	3-Bromo-4-methyl-5-nitro-2-pyridinone (CAS# 1049706-72-0 ) is a useful research chemical.
Molecular Weight:	233.02
Molecular Formula:	C6H5BrN2O3
Canonical SMILES:	CC1=C(C(=O)NC=C1[N+](=O)[O-])Br
InChI:	InChI=1S/C6H5BrN2O3/c1-3-4(9(11)12)2-8-6(10)5(3)7/h2H,1H3,(H,8,10)
InChI Key:	JJTIUCLTXGGQCH-UHFFFAOYSA-N
Boiling Point:	382.506 °C at 760 mmHg
Density:	1.858 g/cm³
LogP:	2.28950

Publication Number	Title	Priority Date
WO-2019126082-A1	6-azaindole compounds	20171219
AU-2018390543-A1	6-azaindole compounds	20171219
CN-111699185-A	6-azaindole compounds	20171219
EP-3728253-A1	6-azaindole compounds	20171219
KR-20200101956-A	6-azaindole compound	20171219

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	313
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	231.94835
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	231.94835
Rotatable Bond Count:	0
Topological Polar Surface Area:	74.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6