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

C14H14NO3+ — CID 69331585

IUPAC1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid
SMILESCOc1cccc(C[n+]2cccc(C(=O)O)c2)c1
InChIInChI=1S/C14H13NO3/c1-18-13-6-2-4-11(8-13)9-15-7-3-5-12(10-15)14(16)17/h2-8,10H,9H2,1H3/p+1
InChIKeyFJFCKKZLZAHCAQ-UHFFFAOYSA-O
MW244.27 g/mol
LogP1.73
Rot. Bonds4

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

1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid (PubChem CID 69331585) has the molecular formula C14H14NO3+ and a molecular weight of 244.27 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid
PubChem CID69331585
Molecular FormulaC14H14NO3+
Molecular Weight244.27 g/mol
Exact Mass244.10
IUPAC Name1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid
SMILESCOc1cccc(C[n+]2cccc(C(=O)O)c2)c1
InChIInChI=1S/C14H13NO3/c1-18-13-6-2-4-11(8-13)9-15-7-3-5-12(10-15)14(16)17/h2-8,10H,9H2,1H3/p+1
InChIKeyFJFCKKZLZAHCAQ-UHFFFAOYSA-O
XLogP1.73
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride
CID 15047337
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
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
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
CID 19432277
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
CID 69331520
3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369981
2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide
CID 44723893
3-fluoro-4-[(3-methoxyphenyl)methoxy]benzoic acid
CID 28604689
1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride
CID 47105317

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid (CID 69331585) is 1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid is COc1cccc(C[n+]2cccc(C(=O)O)c2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid?
The InChIKey is FJFCKKZLZAHCAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13NO3/c1-18-13-6-2-4-11(8-13)9-15-7-3-5-12(10-15)14(16)17/h2-8,10H,9H2,1H3/p+1.
What are the key properties of 1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid?
1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid has a molecular weight of 244.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 69331585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).