(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile

C16H11N3O2 — CID 135501338

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(O)c(O)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H11N3O2/c17-9-11(7-10-5-6-14(20)15(21)8-10)16-18-12-3-1-2-4-13(12)19-16/h1-8,20-21H,(H,18,19)/b11-7-
InChIKeyVQDBNQGKHHMTAF-XFFZJAGNSA-N
MW277.28 g/mol
LogP3.04
Rot. Bonds2

About (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile (PubChem CID 135501338) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
PubChem CID135501338
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(O)c(O)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H11N3O2/c17-9-11(7-10-5-6-14(20)15(21)8-10)16-18-12-3-1-2-4-13(12)19-16/h1-8,20-21H,(H,18,19)/b11-7-
InChIKeyVQDBNQGKHHMTAF-XFFZJAGNSA-N
XLogP3.04
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile 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 (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile (CID 135501338) is (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(O)c(O)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
The InChIKey is VQDBNQGKHHMTAF-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H11N3O2/c17-9-11(7-10-5-6-14(20)15(21)8-10)16-18-12-3-1-2-4-13(12)19-16/h1-8,20-21H,(H,18,19)/b11-7-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile has a molecular weight of 277.28 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 135501338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).