4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide

C14H13BrN2O3 — CID 171375945

IUPAC4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide
SMILESBr.NC(=O)c1ccc[n+](Cc2ccc(C(=O)[O-])cc2)c1
InChIInChI=1S/C14H12N2O3.BrH/c15-13(17)12-2-1-7-16(9-12)8-10-3-5-11(6-4-10)14(18)19;/h1-7,9H,8H2,(H2-,15,17,18,19);1H
InChIKeyDEZOXPYINYGAEO-UHFFFAOYSA-N
MW337.17 g/mol
LogP0.06
Rot. Bonds4

About 4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide

4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide (PubChem CID 171375945) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide.

Molecular Properties

Compound Name4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide
PubChem CID171375945
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide
SMILESBr.NC(=O)c1ccc[n+](Cc2ccc(C(=O)[O-])cc2)c1
InChIInChI=1S/C14H12N2O3.BrH/c15-13(17)12-2-1-7-16(9-12)8-10-3-5-11(6-4-10)14(18)19;/h1-7,9H,8H2,(H2-,15,17,18,19);1H
InChIKeyDEZOXPYINYGAEO-UHFFFAOYSA-N
XLogP0.06
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
CID 69331520
1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide
CID 11792963
1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide
CID 10723544
4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 7064540
1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
CID 69331044
1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride
CID 47105317
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide
CID 71354489
1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 69331549
2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid
CID 67527192
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 900978

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide?
The IUPAC name of 4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide (CID 171375945) is 4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide.
What is the SMILES notation for 4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide?
The canonical SMILES for 4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide is Br.NC(=O)c1ccc[n+](Cc2ccc(C(=O)[O-])cc2)c1.
What is the InChIKey of 4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide?
The InChIKey is DEZOXPYINYGAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3.BrH/c15-13(17)12-2-1-7-16(9-12)8-10-3-5-11(6-4-10)14(18)19;/h1-7,9H,8H2,(H2-,15,17,18,19);1H.
What are the key properties of 4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide?
4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide has a molecular weight of 337.17 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide is sourced from PubChem (CID 171375945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).