2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid

C16H14N2O3 — CID 118900222

IUPAC2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid
SMILES[H]/N=C(\C)c1cccc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C16H14N2O3/c1-10(17)11-5-4-6-12(9-11)18-15(19)13-7-2-3-8-14(13)16(20)21/h2-9,17H,1H3,(H,18,19)(H,20,21)/b17-10+
InChIKeyHUMRMDIRJKSJEA-LICLKQGHSA-N
MW282.30 g/mol
LogP3.02
Rot. Bonds4

About 2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid

2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid (PubChem CID 118900222) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid
PubChem CID118900222
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid
SMILES[H]/N=C(\C)c1cccc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C16H14N2O3/c1-10(17)11-5-4-6-12(9-11)18-15(19)13-7-2-3-8-14(13)16(20)21/h2-9,17H,1H3,(H,18,19)(H,20,21)/b17-10+
InChIKeyHUMRMDIRJKSJEA-LICLKQGHSA-N
XLogP3.02
TPSA90.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-prop-1-en-2-ylphenyl)carbamoyl]benzoic acid
CID 118900341
2-[(3-methoxycarbonylphenyl)carbamoyl]benzoic acid
CID 746419
2-[[3-(ethylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17230631
2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid
CID 139947577
3-[(2-carbamoylbenzoyl)amino]benzoic acid
CID 4607393
2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one
CID 123349577
3-[(2-chlorobenzoyl)amino]benzoic acid;hydrochloride
CID 67246588
2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid
CID 85472718
5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid
CID 22629828
methyl 3-[(2-benzoylbenzoyl)amino]benzoate
CID 26922776
2-[(3-ethoxyphenyl)carbamoyl]benzoic acid
CID 17098079
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 24691047

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid (CID 118900222) is 2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid is [H]/N=C(\C)c1cccc(NC(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid?
The InChIKey is HUMRMDIRJKSJEA-LICLKQGHSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-10(17)11-5-4-6-12(9-11)18-15(19)13-7-2-3-8-14(13)16(20)21/h2-9,17H,1H3,(H,18,19)(H,20,21)/b17-10+.
What are the key properties of 2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid?
2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 118900222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).