1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid

C13H11N2O4+ — CID 900978

IUPAC1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H10N2O4/c16-13(17)11-2-1-7-14(9-11)8-10-3-5-12(6-4-10)15(18)19/h1-7,9H,8H2/p+1
InChIKeyUNFXBPPXPFDILU-UHFFFAOYSA-O
MW259.24 g/mol
LogP1.63
Rot. Bonds4

About 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid

1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid (PubChem CID 900978) has the molecular formula C13H11N2O4+ and a molecular weight of 259.24 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid
PubChem CID900978
Molecular FormulaC13H11N2O4+
Molecular Weight259.24 g/mol
Exact Mass259.07
IUPAC Name1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H10N2O4/c16-13(17)11-2-1-7-14(9-11)8-10-3-5-12(6-4-10)15(18)19/h1-7,9H,8H2/p+1
InChIKeyUNFXBPPXPFDILU-UHFFFAOYSA-O
XLogP1.63
TPSA84.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
CID 69331044
1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 69331549
1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
CID 69331520
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
CID 126958715
1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
CID 4610547
1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide
CID 11122133
4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 8857638
4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide
CID 171375945
1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 69331585
5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 59058024
1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium
CID 59785747
cesium;hydride;4-nitrobenzoic acid
CID 174438488

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid (CID 900978) is 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid is O=C(O)c1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid?
The InChIKey is UNFXBPPXPFDILU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H10N2O4/c16-13(17)11-2-1-7-14(9-11)8-10-3-5-12(6-4-10)15(18)19/h1-7,9H,8H2/p+1.
What are the key properties of 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid?
1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid has a molecular weight of 259.24 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 900978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).