1-(3-chloro-4-nitrophenyl)-3-methylpyridin-2-one

C12H9ClN2O3 — CID 59410745

IUPAC1-(3-chloro-4-nitrophenyl)-3-methylpyridin-2-one
SMILESCc1cccn(-c2ccc([N+](=O)[O-])c(Cl)c2)c1=O
InChIInChI=1S/C12H9ClN2O3/c1-8-3-2-6-14(12(8)16)9-4-5-11(15(17)18)10(13)7-9/h2-7H,1H3
InChIKeyGQIOTCSEEBGORH-UHFFFAOYSA-N
MW264.67 g/mol
LogP2.71
Rot. Bonds2

About 1-(3-chloro-4-nitrophenyl)-3-methylpyridin-2-one

1-(3-chloro-4-nitrophenyl)-3-methylpyridin-2-one (PubChem CID 59410745) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 1-(3-chloro-4-nitrophenyl)-3-methylpyridin-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-nitrophenyl)-3-methylpyridin-2-one
PubChem CID59410745
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name1-(3-chloro-4-nitrophenyl)-3-methylpyridin-2-one
SMILESCc1cccn(-c2ccc([N+](=O)[O-])c(Cl)c2)c1=O
InChIInChI=1S/C12H9ClN2O3/c1-8-3-2-6-14(12(8)16)9-4-5-11(15(17)18)10(13)7-9/h2-7H,1H3
InChIKeyGQIOTCSEEBGORH-UHFFFAOYSA-N
XLogP2.71
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
CID 168515991
1-(3-chloro-4-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 82865004
1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid
CID 82864853
(3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine
CID 169450917
3-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 18439300
[1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 167440016
1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 82865897
1-(4-methyl-3-nitrophenyl)pyrrole
CID 883573
1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile
CID 19759418
1-(3-chloro-4-nitrophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 50884209
1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid
CID 82864487
1-(3,4-dichlorophenyl)-3-nitro-2-(trifluoromethyl)pyrrole
CID 67748489

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-nitrophenyl)-3-methylpyridin-2-one?
The IUPAC name of 1-(3-chloro-4-nitrophenyl)-3-methylpyridin-2-one (CID 59410745) is 1-(3-chloro-4-nitrophenyl)-3-methylpyridin-2-one.
What is the SMILES notation for 1-(3-chloro-4-nitrophenyl)-3-methylpyridin-2-one?
The canonical SMILES for 1-(3-chloro-4-nitrophenyl)-3-methylpyridin-2-one is Cc1cccn(-c2ccc([N+](=O)[O-])c(Cl)c2)c1=O.
What is the InChIKey of 1-(3-chloro-4-nitrophenyl)-3-methylpyridin-2-one?
The InChIKey is GQIOTCSEEBGORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c1-8-3-2-6-14(12(8)16)9-4-5-11(15(17)18)10(13)7-9/h2-7H,1H3.
What are the key properties of 1-(3-chloro-4-nitrophenyl)-3-methylpyridin-2-one?
1-(3-chloro-4-nitrophenyl)-3-methylpyridin-2-one has a molecular weight of 264.67 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-nitrophenyl)-3-methylpyridin-2-one is sourced from PubChem (CID 59410745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).