1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid

C14H12N2O5 — CID 43520066

IUPAC1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H12N2O5/c17-13-6-3-11(14(18)19)9-15(13)8-7-10-1-4-12(5-2-10)16(20)21/h1-6,9H,7-8H2,(H,18,19)
InChIKeyYCNGBGYGZLDUGM-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.70
Rot. Bonds5

About 1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid

1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 43520066) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
PubChem CID43520066
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H12N2O5/c17-13-6-3-11(14(18)19)9-15(13)8-7-10-1-4-12(5-2-10)16(20)21/h1-6,9H,7-8H2,(H,18,19)
InChIKeyYCNGBGYGZLDUGM-UHFFFAOYSA-N
XLogP1.70
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.70
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'}

Analyze 1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid
CID 82898260
1-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-one
CID 38895977
1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 115980740
1-[2-(4-nitrophenyl)ethyl]pyridin-2-one
CID 116618476
1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid
CID 63936391
4-[(5-nitro-2-oxo-1-pyridinyl)methyl]benzohydrazide
CID 63578818
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955
cesium;hydride;4-nitrobenzoic acid
CID 174438488
3-(5-nitro-2-oxo-1-pyridinyl)propanal
CID 63040006
N-(2,6-difluorophenyl)-1-[(4-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide
CID 110382694
4-nitrobenzoic acid;trimethylsilane
CID 175438853

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid (CID 43520066) is 1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid is O=C(O)c1ccc(=O)n(CCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is YCNGBGYGZLDUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c17-13-6-3-11(14(18)19)9-15(13)8-7-10-1-4-12(5-2-10)16(20)21/h1-6,9H,7-8H2,(H,18,19).
What are the key properties of 1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid?
1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 43520066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).