3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one

C12H9BrClN3O3 — CID 104505634

IUPAC3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
SMILESCc1c([N+](=O)[O-])cn(Cc2cc(Cl)ccn2)c(=O)c1Br
InChIInChI=1S/C12H9BrClN3O3/c1-7-10(17(19)20)6-16(12(18)11(7)13)5-9-4-8(14)2-3-15-9/h2-4,6H,5H2,1H3
InChIKeyZGNDKXFEDWXCGD-UHFFFAOYSA-N
MW358.58 g/mol
LogP2.92
Rot. Bonds3

About 3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one

3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one (PubChem CID 104505634) has the molecular formula C12H9BrClN3O3 and a molecular weight of 358.58 g/mol. Its IUPAC name is 3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
PubChem CID104505634
Molecular FormulaC12H9BrClN3O3
Molecular Weight358.58 g/mol
Exact Mass356.95
IUPAC Name3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
SMILESCc1c([N+](=O)[O-])cn(Cc2cc(Cl)ccn2)c(=O)c1Br
InChIInChI=1S/C12H9BrClN3O3/c1-7-10(17(19)20)6-16(12(18)11(7)13)5-9-4-8(14)2-3-15-9/h2-4,6H,5H2,1H3
InChIKeyZGNDKXFEDWXCGD-UHFFFAOYSA-N
XLogP2.92
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.58
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one
CID 104505601
3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one
CID 113420348
3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one
CID 104506101
3-(3-bromo-4-methyl-5-nitro-2-oxo-1-pyridinyl)-2,2-dimethylpropanehydrazide
CID 104506066
1-[(4-chloro-2-pyridinyl)methyl]-3-methylimidazol-2-one
CID 80581931
4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine
CID 79245156
3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one
CID 104506027
2-(3-bromo-4-methyl-5-nitro-2-oxo-1-pyridinyl)-N-(2-hydroxyethyl)acetamide
CID 104505947
4-(3-bromo-4-methyl-5-nitro-2-oxo-1-pyridinyl)butanehydrazide
CID 104506067
3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 79250886
1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one
CID 79251125
3-[(4-chloro-2-pyridinyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 79254912

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one?
The IUPAC name of 3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one (CID 104505634) is 3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one?
The canonical SMILES for 3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one is Cc1c([N+](=O)[O-])cn(Cc2cc(Cl)ccn2)c(=O)c1Br.
What is the InChIKey of 3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one?
The InChIKey is ZGNDKXFEDWXCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O3/c1-7-10(17(19)20)6-16(12(18)11(7)13)5-9-4-8(14)2-3-15-9/h2-4,6H,5H2,1H3.
What are the key properties of 3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one?
3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one has a molecular weight of 358.58 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 104505634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).