1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid

C13H9FN2O5 — CID 115980740

IUPAC1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(Cc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H9FN2O5/c14-10-3-8(4-11(5-10)16(20)21)6-15-7-9(13(18)19)1-2-12(15)17/h1-5,7H,6H2,(H,18,19)
InChIKeyVAYYTFHNXNDYQV-UHFFFAOYSA-N
MW292.22 g/mol
LogP1.64
Rot. Bonds4

About 1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid

1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 115980740) has the molecular formula C13H9FN2O5 and a molecular weight of 292.22 g/mol. Its IUPAC name is 1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid
PubChem CID115980740
Molecular FormulaC13H9FN2O5
Molecular Weight292.22 g/mol
Exact Mass292.05
IUPAC Name1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(Cc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H9FN2O5/c14-10-3-8(4-11(5-10)16(20)21)6-15-7-9(13(18)19)1-2-12(15)17/h1-5,7H,6H2,(H,18,19)
InChIKeyVAYYTFHNXNDYQV-UHFFFAOYSA-N
XLogP1.64
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 51.64
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-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid
CID 112647609
1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
CID 43520066
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-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 115981037
1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 28516966
4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 84570725
N-(2,6-difluorophenyl)-1-[(4-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide
CID 110382694
1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 62993708
1-[(3-fluorophenyl)methyl]-N-(2-nitrophenyl)-6-oxopyridine-3-carboxamide
CID 8671056
1-[(3-fluoro-5-nitrophenyl)methyl]indole
CID 115981427
1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 112648136

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid (CID 115980740) is 1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid is O=C(O)c1ccc(=O)n(Cc2cc(F)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is VAYYTFHNXNDYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O5/c14-10-3-8(4-11(5-10)16(20)21)6-15-7-9(13(18)19)1-2-12(15)17/h1-5,7H,6H2,(H,18,19).
What are the key properties of 1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid?
1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 292.22 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 115980740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).