6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid

C15H14N2O5 — CID 82099816

IUPAC6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid
SMILESCCCn1c(-c2cccc([N+](=O)[O-])c2)ccc(C(=O)O)c1=O
InChIInChI=1S/C15H14N2O5/c1-2-8-16-13(7-6-12(14(16)18)15(19)20)10-4-3-5-11(9-10)17(21)22/h3-7,9H,2,8H2,1H3,(H,19,20)
InChIKeyYYIRKOCMTIZGHP-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.53
Rot. Bonds5

About 6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid

6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid (PubChem CID 82099816) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is 6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid
PubChem CID82099816
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid
SMILESCCCn1c(-c2cccc([N+](=O)[O-])c2)ccc(C(=O)O)c1=O
InChIInChI=1S/C15H14N2O5/c1-2-8-16-13(7-6-12(14(16)18)15(19)20)10-4-3-5-11(9-10)17(21)22/h3-7,9H,2,8H2,1H3,(H,19,20)
InChIKeyYYIRKOCMTIZGHP-UHFFFAOYSA-N
XLogP2.53
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.53
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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Related Compounds

1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one
CID 82517056
1-ethyl-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile
CID 82099228
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
1-ethyl-3-(methylaminomethyl)-6-(3-nitrophenyl)pyridin-2-one
CID 82517103
1-(3-hydroxypropyl)-6-(3-nitrophenyl)-2-oxopyridine-3-carbonitrile
CID 82099234
5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid
CID 43671989
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
3-(aminomethyl)-1-(2-methoxyethyl)-6-(3-nitrophenyl)pyridin-2-one
CID 82517042
2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid
CID 18522188
3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one
CID 154683486
6-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)-2-oxopyridine-3-carboxylic acid
CID 82099746
5-methyl-2-(3-nitrophenyl)benzoic acid
CID 53226333

Frequently Asked Questions

What is the IUPAC name of 6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid?
The IUPAC name of 6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid (CID 82099816) is 6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid is CCCn1c(-c2cccc([N+](=O)[O-])c2)ccc(C(=O)O)c1=O.
What is the InChIKey of 6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid?
The InChIKey is YYIRKOCMTIZGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-2-8-16-13(7-6-12(14(16)18)15(19)20)10-4-3-5-11(9-10)17(21)22/h3-7,9H,2,8H2,1H3,(H,19,20).
What are the key properties of 6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid?
6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid has a molecular weight of 302.29 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid is sourced from PubChem (CID 82099816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).