2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid

C14H13N2O3+ — CID 67527192

IUPAC2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid
SMILESNC(=O)c1ccc[n+](Cc2ccccc2C(=O)O)c1
InChIInChI=1S/C14H12N2O3/c15-13(17)11-5-3-7-16(9-11)8-10-4-1-2-6-12(10)14(18)19/h1-7,9H,8H2,(H2-,15,17,18,19)/p+1
InChIKeyHUPVAEOXBAGEBZ-UHFFFAOYSA-O
MW257.27 g/mol
LogP0.82
Rot. Bonds4

About 2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid

2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid (PubChem CID 67527192) has the molecular formula C14H13N2O3+ and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid
PubChem CID67527192
Molecular FormulaC14H13N2O3+
Molecular Weight257.27 g/mol
Exact Mass257.09
IUPAC Name2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid
SMILESNC(=O)c1ccc[n+](Cc2ccccc2C(=O)O)c1
InChIInChI=1S/C14H12N2O3/c15-13(17)11-5-3-7-16(9-11)8-10-4-1-2-6-12(10)14(18)19/h1-7,9H,8H2,(H2-,15,17,18,19)/p+1
InChIKeyHUPVAEOXBAGEBZ-UHFFFAOYSA-O
XLogP0.82
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2-ethenylphenyl)methyl]pyridin-1-ium-3-carboxamide chloride
CID 71402314
1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
CID 69331520
1-(quinolin-8-ylmethyl)pyridin-1-ium-3-carboxamide chloride
CID 24587667
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831503
1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide
CID 71354489
4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide
CID 171375945
1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide
CID 10723544
1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride
CID 47105317
1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide
CID 11792963
2-(3-amino-3-oxopropyl)benzoic acid
CID 19261660

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid?
The IUPAC name of 2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid (CID 67527192) is 2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid is NC(=O)c1ccc[n+](Cc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid?
The InChIKey is HUPVAEOXBAGEBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12N2O3/c15-13(17)11-5-3-7-16(9-11)8-10-4-1-2-6-12(10)14(18)19/h1-7,9H,8H2,(H2-,15,17,18,19)/p+1.
What are the key properties of 2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid?
2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid has a molecular weight of 257.27 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid is sourced from PubChem (CID 67527192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).