1-[(3-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-6-oxopyridine-3-carboxamide

C20H16ClN3O4 — CID 8697500

IUPAC1-[(3-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-6-oxopyridine-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(=O)n(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C20H16ClN3O4/c1-13-5-7-17(24(27)28)10-18(13)22-20(26)15-6-8-19(25)23(12-15)11-14-3-2-4-16(21)9-14/h2-10,12H,11H2,1H3,(H,22,26)
InChIKeyMETBWUOGAOLEQW-UHFFFAOYSA-N
MW397.82 g/mol
LogP4.02
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-6-oxopyridine-3-carboxamide

1-[(3-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-6-oxopyridine-3-carboxamide (PubChem CID 8697500) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-6-oxopyridine-3-carboxamide
PubChem CID8697500
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name1-[(3-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-6-oxopyridine-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(=O)n(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C20H16ClN3O4/c1-13-5-7-17(24(27)28)10-18(13)22-20(26)15-6-8-19(25)23(12-15)11-14-3-2-4-16(21)9-14/h2-10,12H,11H2,1H3,(H,22,26)
InChIKeyMETBWUOGAOLEQW-UHFFFAOYSA-N
XLogP4.02
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 54.02
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-6-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-6-oxopyridine-3-carboxamide (CID 8697500) is 1-[(3-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-6-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-6-oxopyridine-3-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(=O)n(Cc2cccc(Cl)c2)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-6-oxopyridine-3-carboxamide?
The InChIKey is METBWUOGAOLEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c1-13-5-7-17(24(27)28)10-18(13)22-20(26)15-6-8-19(25)23(12-15)11-14-3-2-4-16(21)9-14/h2-10,12H,11H2,1H3,(H,22,26).
What are the key properties of 1-[(3-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-6-oxopyridine-3-carboxamide?
1-[(3-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-6-oxopyridine-3-carboxamide has a molecular weight of 397.82 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 8697500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).