2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid

C13H10N2O5 — CID 104825617

IUPAC2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid
SMILESO=C(O)c1c(Cn2ccc(=O)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5/c16-10-4-6-14(7-5-10)8-9-2-1-3-11(15(19)20)12(9)13(17)18/h1-7H,8H2,(H,17,18)
InChIKeyGQJZYROBKIYJHF-UHFFFAOYSA-N
MW274.23 g/mol
LogP1.50
Rot. Bonds4

About 2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid

2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid (PubChem CID 104825617) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid
PubChem CID104825617
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid
SMILESO=C(O)c1c(Cn2ccc(=O)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5/c16-10-4-6-14(7-5-10)8-9-2-1-3-11(15(19)20)12(9)13(17)18/h1-7H,8H2,(H,17,18)
InChIKeyGQJZYROBKIYJHF-UHFFFAOYSA-N
XLogP1.50
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 51.50
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

2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid
CID 104825592
2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid
CID 104825630
2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid
CID 104825593
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid
CID 104825911
2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 104825845
2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 102959385
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid
CID 103247141
2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid
CID 103244775
2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825873

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid?
The IUPAC name of 2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid (CID 104825617) is 2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid.
What is the SMILES notation for 2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid?
The canonical SMILES for 2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid is O=C(O)c1c(Cn2ccc(=O)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid?
The InChIKey is GQJZYROBKIYJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c16-10-4-6-14(7-5-10)8-9-2-1-3-11(15(19)20)12(9)13(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid?
2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid has a molecular weight of 274.23 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid is sourced from PubChem (CID 104825617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).