4-[(E)-2-(benzotriazol-2-yl)-2-cyanoethenyl]benzoic acid

C16H10N4O2 — CID 6531024

IUPAC4-[(E)-2-(benzotriazol-2-yl)-2-cyanoethenyl]benzoic acid
SMILESN#C/C(=C\c1ccc(C(=O)O)cc1)n1nc2ccccc2n1
InChIInChI=1S/C16H10N4O2/c17-10-13(9-11-5-7-12(8-6-11)16(21)22)20-18-14-3-1-2-4-15(14)19-20/h1-9H,(H,21,22)/b13-9+
InChIKeyJTGPVZQTPAODSZ-UKTHLTGXSA-N
MW290.28 g/mol
LogP2.65
Rot. Bonds3

About 4-[(E)-2-(benzotriazol-2-yl)-2-cyanoethenyl]benzoic acid

4-[(E)-2-(benzotriazol-2-yl)-2-cyanoethenyl]benzoic acid (PubChem CID 6531024) has the molecular formula C16H10N4O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-[(E)-2-(benzotriazol-2-yl)-2-cyanoethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(benzotriazol-2-yl)-2-cyanoethenyl]benzoic acid
PubChem CID6531024
Molecular FormulaC16H10N4O2
Molecular Weight290.28 g/mol
Exact Mass290.08
IUPAC Name4-[(E)-2-(benzotriazol-2-yl)-2-cyanoethenyl]benzoic acid
SMILESN#C/C(=C\c1ccc(C(=O)O)cc1)n1nc2ccccc2n1
InChIInChI=1S/C16H10N4O2/c17-10-13(9-11-5-7-12(8-6-11)16(21)22)20-18-14-3-1-2-4-15(14)19-20/h1-9H,(H,21,22)/b13-9+
InChIKeyJTGPVZQTPAODSZ-UKTHLTGXSA-N
XLogP2.65
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-(benzotriazol-2-yl)-2-cyanoethenyl]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 4-[(E)-2-(benzotriazol-2-yl)-2-cyanoethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(benzotriazol-2-yl)-2-cyanoethenyl]benzoic acid (CID 6531024) is 4-[(E)-2-(benzotriazol-2-yl)-2-cyanoethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(benzotriazol-2-yl)-2-cyanoethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(benzotriazol-2-yl)-2-cyanoethenyl]benzoic acid is N#C/C(=C\c1ccc(C(=O)O)cc1)n1nc2ccccc2n1.
What is the InChIKey of 4-[(E)-2-(benzotriazol-2-yl)-2-cyanoethenyl]benzoic acid?
The InChIKey is JTGPVZQTPAODSZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H10N4O2/c17-10-13(9-11-5-7-12(8-6-11)16(21)22)20-18-14-3-1-2-4-15(14)19-20/h1-9H,(H,21,22)/b13-9+.
What are the key properties of 4-[(E)-2-(benzotriazol-2-yl)-2-cyanoethenyl]benzoic acid?
4-[(E)-2-(benzotriazol-2-yl)-2-cyanoethenyl]benzoic acid has a molecular weight of 290.28 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(benzotriazol-2-yl)-2-cyanoethenyl]benzoic acid is sourced from PubChem (CID 6531024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).