3-carboxybenzoate;pyridin-1-ium-2-amine

C13H12N2O4 — CID 139145655

IUPAC3-carboxybenzoate;pyridin-1-ium-2-amine
SMILESNc1cccc[nH+]1.O=C([O-])c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C5H6N2/c9-7(10)5-2-1-3-6(4-5)8(11)12;6-5-3-1-2-4-7-5/h1-4H,(H,9,10)(H,11,12);1-4H,(H2,6,7)
InChIKeyHPHQWVISMHEHCN-UHFFFAOYSA-N
MW260.25 g/mol
LogP-0.17
Rot. Bonds2

About 3-carboxybenzoate;pyridin-1-ium-2-amine

3-carboxybenzoate;pyridin-1-ium-2-amine (PubChem CID 139145655) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-carboxybenzoate;pyridin-1-ium-2-amine.

Molecular Properties

Compound Name3-carboxybenzoate;pyridin-1-ium-2-amine
PubChem CID139145655
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name3-carboxybenzoate;pyridin-1-ium-2-amine
SMILESNc1cccc[nH+]1.O=C([O-])c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C5H6N2/c9-7(10)5-2-1-3-6(4-5)8(11)12;6-5-3-1-2-4-7-5/h1-4H,(H,9,10)(H,11,12);1-4H,(H2,6,7)
InChIKeyHPHQWVISMHEHCN-UHFFFAOYSA-N
XLogP-0.17
TPSA117.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 23668865
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CID 159149047
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
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benzene-1,3-dicarboxylate;lead(2+)
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hexanedioate;bis(pyridin-1-ium-2-amine)
CID 166624740
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
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bis(6-methylpyridin-1-ium-2-amine) dibenzoate
CID 139198709

Frequently Asked Questions

What is the IUPAC name of 3-carboxybenzoate;pyridin-1-ium-2-amine?
The IUPAC name of 3-carboxybenzoate;pyridin-1-ium-2-amine (CID 139145655) is 3-carboxybenzoate;pyridin-1-ium-2-amine.
What is the SMILES notation for 3-carboxybenzoate;pyridin-1-ium-2-amine?
The canonical SMILES for 3-carboxybenzoate;pyridin-1-ium-2-amine is Nc1cccc[nH+]1.O=C([O-])c1cccc(C(=O)O)c1.
What is the InChIKey of 3-carboxybenzoate;pyridin-1-ium-2-amine?
The InChIKey is HPHQWVISMHEHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C5H6N2/c9-7(10)5-2-1-3-6(4-5)8(11)12;6-5-3-1-2-4-7-5/h1-4H,(H,9,10)(H,11,12);1-4H,(H2,6,7).
What are the key properties of 3-carboxybenzoate;pyridin-1-ium-2-amine?
3-carboxybenzoate;pyridin-1-ium-2-amine has a molecular weight of 260.25 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxybenzoate;pyridin-1-ium-2-amine is sourced from PubChem (CID 139145655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).