4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid

C14H12N2O5 — CID 84570725

IUPAC4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESCc1cc([N+](=O)[O-])cn(Cc2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C14H12N2O5/c1-9-6-12(16(20)21)8-15(13(9)17)7-10-2-4-11(5-3-10)14(18)19/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyWQLLQWRNDLTFPR-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.81
Rot. Bonds4

About 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid

4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid (PubChem CID 84570725) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
PubChem CID84570725
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESCc1cc([N+](=O)[O-])cn(Cc2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C14H12N2O5/c1-9-6-12(16(20)21)8-15(13(9)17)7-10-2-4-11(5-3-10)14(18)19/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyWQLLQWRNDLTFPR-UHFFFAOYSA-N
XLogP1.81
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.81
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

ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 84570884
propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 84570885
3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
CID 84570882
4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 83131010
4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 104697095
1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one
CID 84570353
5-nitro-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 36991794
ethyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570724
1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one
CID 99825240
N-(4-anilinophenyl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 84572516
1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61293133
N-(2,5-dimethylphenyl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 84572317

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid?
The IUPAC name of 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid (CID 84570725) is 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid is Cc1cc([N+](=O)[O-])cn(Cc2ccc(C(=O)O)cc2)c1=O.
What is the InChIKey of 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid?
The InChIKey is WQLLQWRNDLTFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-9-6-12(16(20)21)8-15(13(9)17)7-10-2-4-11(5-3-10)14(18)19/h2-6,8H,7H2,1H3,(H,18,19).
What are the key properties of 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid?
4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid has a molecular weight of 288.26 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid is sourced from PubChem (CID 84570725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).