1-bromo-6-oxopyridine-3-carbonitrile

C6H3BrN2O — CID 174889865

IUPAC1-bromo-6-oxopyridine-3-carbonitrile
SMILESN#Cc1ccc(=O)n(Br)c1
InChIInChI=1S/C6H3BrN2O/c7-9-4-5(3-8)1-2-6(9)10/h1-2,4H
InChIKeyBIWQSOCZXYZRON-UHFFFAOYSA-N
MW199.01 g/mol
LogP0.88
Rot. Bonds

About 1-bromo-6-oxopyridine-3-carbonitrile

1-bromo-6-oxopyridine-3-carbonitrile (PubChem CID 174889865) has the molecular formula C6H3BrN2O and a molecular weight of 199.01 g/mol. Its IUPAC name is 1-bromo-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-bromo-6-oxopyridine-3-carbonitrile
PubChem CID174889865
Molecular FormulaC6H3BrN2O
Molecular Weight199.01 g/mol
Exact Mass197.94
IUPAC Name1-bromo-6-oxopyridine-3-carbonitrile
SMILESN#Cc1ccc(=O)n(Br)c1
InChIInChI=1S/C6H3BrN2O/c7-9-4-5(3-8)1-2-6(9)10/h1-2,4H
InChIKeyBIWQSOCZXYZRON-UHFFFAOYSA-N
XLogP0.88
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.01
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(difluoromethyl)-6-oxopyridine-3-carbonitrile
CID 86249664
1-(2-aminopropyl)-6-oxopyridine-3-carbonitrile
CID 126981949
1-but-3-ynyl-6-oxopyridine-3-carbonitrile
CID 130561371
1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile
CID 130561273
azane;benzene-1,4-dicarbonitrile
CID 174336566
1-(6-chloro-3-pyridinyl)-6-oxopyridine-3-carbonitrile
CID 154604138
2-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile
CID 142656814
1-bromo-5-(trifluoromethyl)pyrrole-3-carbonitrile
CID 175314412
benzonitrile;zinc
CID 87355102
ethane;2-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile
CID 144970394
4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile
CID 43131910
4-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile
CID 82105450

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-oxopyridine-3-carbonitrile?
The IUPAC name of 1-bromo-6-oxopyridine-3-carbonitrile (CID 174889865) is 1-bromo-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-bromo-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-bromo-6-oxopyridine-3-carbonitrile is N#Cc1ccc(=O)n(Br)c1.
What is the InChIKey of 1-bromo-6-oxopyridine-3-carbonitrile?
The InChIKey is BIWQSOCZXYZRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2O/c7-9-4-5(3-8)1-2-6(9)10/h1-2,4H.
What are the key properties of 1-bromo-6-oxopyridine-3-carbonitrile?
1-bromo-6-oxopyridine-3-carbonitrile has a molecular weight of 199.01 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 174889865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).