2-[(2-cyanoacetyl)amino]benzoic acid

C10H8N2O3 — CID 853762

IUPAC2-[(2-cyanoacetyl)amino]benzoic acid
SMILESN#CCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C10H8N2O3/c11-6-5-9(13)12-8-4-2-1-3-7(8)10(14)15/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKeyLNMDMNGHWPNZBO-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.24
Rot. Bonds3

About 2-[(2-cyanoacetyl)amino]benzoic acid

2-[(2-cyanoacetyl)amino]benzoic acid (PubChem CID 853762) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-[(2-cyanoacetyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-cyanoacetyl)amino]benzoic acid
PubChem CID853762
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Name2-[(2-cyanoacetyl)amino]benzoic acid
SMILESN#CCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C10H8N2O3/c11-6-5-9(13)12-8-4-2-1-3-7(8)10(14)15/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKeyLNMDMNGHWPNZBO-UHFFFAOYSA-N
XLogP1.24
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2-cyanoacetyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanoacetyl)amino]benzoic acid?
The IUPAC name of 2-[(2-cyanoacetyl)amino]benzoic acid (CID 853762) is 2-[(2-cyanoacetyl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-cyanoacetyl)amino]benzoic acid?
The canonical SMILES for 2-[(2-cyanoacetyl)amino]benzoic acid is N#CCC(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-cyanoacetyl)amino]benzoic acid?
The InChIKey is LNMDMNGHWPNZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c11-6-5-9(13)12-8-4-2-1-3-7(8)10(14)15/h1-4H,5H2,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-cyanoacetyl)amino]benzoic acid?
2-[(2-cyanoacetyl)amino]benzoic acid has a molecular weight of 204.18 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanoacetyl)amino]benzoic acid is sourced from PubChem (CID 853762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).