(E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile

C13H13N3O — CID 6516059

IUPAC(E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile
SMILESCC(C)(O)/C(=C\C#N)n1cnc2ccccc21
InChIInChI=1S/C13H13N3O/c1-13(2,17)12(7-8-14)16-9-15-10-5-3-4-6-11(10)16/h3-7,9,17H,1-2H3/b12-7+
InChIKeyMXKHCJNZMZUCKU-KPKJPENVSA-N
MW227.27 g/mol
LogP2.17
Rot. Bonds2

About (E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile

(E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile (PubChem CID 6516059) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is (E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile
PubChem CID6516059
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name(E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile
SMILESCC(C)(O)/C(=C\C#N)n1cnc2ccccc21
InChIInChI=1S/C13H13N3O/c1-13(2,17)12(7-8-14)16-9-15-10-5-3-4-6-11(10)16/h3-7,9,17H,1-2H3/b12-7+
InChIKeyMXKHCJNZMZUCKU-KPKJPENVSA-N
XLogP2.17
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-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 (E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile?
The IUPAC name of (E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile (CID 6516059) is (E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile.
What is the SMILES notation for (E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile?
The canonical SMILES for (E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile is CC(C)(O)/C(=C\C#N)n1cnc2ccccc21.
What is the InChIKey of (E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile?
The InChIKey is MXKHCJNZMZUCKU-KPKJPENVSA-N. The full InChI is InChI=1S/C13H13N3O/c1-13(2,17)12(7-8-14)16-9-15-10-5-3-4-6-11(10)16/h3-7,9,17H,1-2H3/b12-7+.
What are the key properties of (E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile?
(E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile has a molecular weight of 227.27 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile is sourced from PubChem (CID 6516059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).