2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid

C14H9N3O5 — CID 168584576

IUPAC2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid
SMILESCc1cc(-c2ccc([N+](=O)[O-])cc2C(=O)O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H9N3O5/c1-7-4-10(12(6-15)13(18)16-7)9-3-2-8(17(21)22)5-11(9)14(19)20/h2-5H,1H3,(H,16,18)(H,19,20)
InChIKeyPNSKPHZDKZRXTA-UHFFFAOYSA-N
MW299.24 g/mol
LogP1.83
Rot. Bonds3

About 2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid

2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid (PubChem CID 168584576) has the molecular formula C14H9N3O5 and a molecular weight of 299.24 g/mol. Its IUPAC name is 2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid
PubChem CID168584576
Molecular FormulaC14H9N3O5
Molecular Weight299.24 g/mol
Exact Mass299.05
IUPAC Name2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid
SMILESCc1cc(-c2ccc([N+](=O)[O-])cc2C(=O)O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H9N3O5/c1-7-4-10(12(6-15)13(18)16-7)9-3-2-8(17(21)22)5-11(9)14(19)20/h2-5H,1H3,(H,16,18)(H,19,20)
InChIKeyPNSKPHZDKZRXTA-UHFFFAOYSA-N
XLogP1.83
TPSA137.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 51.83
H-Bond Donors ≤ 52
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

4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid
CID 168585426
[2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-4-nitrophenyl] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 168585467
6-methyl-4-[2-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168586968
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate
CID 168586218
3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoic acid
CID 168585684
2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid
CID 169396969
4-(2-chloro-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586093
4-(5-chloro-2-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584801
2-cyano-4-nitrobenzoic acid
CID 14468708
4-(5-bromo-2-hydroxy-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584607
2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid
CID 102343962
6-methyl-4-[2-(4-methylphenyl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168584676

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid?
The IUPAC name of 2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid (CID 168584576) is 2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid?
The canonical SMILES for 2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid is Cc1cc(-c2ccc([N+](=O)[O-])cc2C(=O)O)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid?
The InChIKey is PNSKPHZDKZRXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O5/c1-7-4-10(12(6-15)13(18)16-7)9-3-2-8(17(21)22)5-11(9)14(19)20/h2-5H,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid?
2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid has a molecular weight of 299.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid is sourced from PubChem (CID 168584576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).