3-[(3-ethynylphenyl)carbamoylamino]benzoic acid

C16H12N2O3 — CID 61192538

IUPAC3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
SMILESC#Cc1cccc(NC(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H12N2O3/c1-2-11-5-3-7-13(9-11)17-16(21)18-14-8-4-6-12(10-14)15(19)20/h1,3-10H,(H,19,20)(H2,17,18,21)
InChIKeyHVHCYPAIQBPQNV-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.01
Rot. Bonds3

About 3-[(3-ethynylphenyl)carbamoylamino]benzoic acid

3-[(3-ethynylphenyl)carbamoylamino]benzoic acid (PubChem CID 61192538) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[(3-ethynylphenyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
PubChem CID61192538
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
SMILESC#Cc1cccc(NC(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H12N2O3/c1-2-11-5-3-7-13(9-11)17-16(21)18-14-8-4-6-12(10-14)15(19)20/h1,3-10H,(H,19,20)(H2,17,18,21)
InChIKeyHVHCYPAIQBPQNV-UHFFFAOYSA-N
XLogP3.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
3-ethynylbenzoic acid
CID 15897047
lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate
CID 59499694
2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266328
3-[(4-cyanophenyl)carbamoylamino]benzoic acid
CID 16786471
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid
CID 59499557
3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride
CID 162421413
3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894493

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethynylphenyl)carbamoylamino]benzoic acid?
The IUPAC name of 3-[(3-ethynylphenyl)carbamoylamino]benzoic acid (CID 61192538) is 3-[(3-ethynylphenyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[(3-ethynylphenyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-[(3-ethynylphenyl)carbamoylamino]benzoic acid is C#Cc1cccc(NC(=O)Nc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[(3-ethynylphenyl)carbamoylamino]benzoic acid?
The InChIKey is HVHCYPAIQBPQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-2-11-5-3-7-13(9-11)17-16(21)18-14-8-4-6-12(10-14)15(19)20/h1,3-10H,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(3-ethynylphenyl)carbamoylamino]benzoic acid?
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethynylphenyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 61192538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).