(E)-3-hydroxy-2-methylidene-5-phenylpent-4-enenitrile

C12H11NO — CID 11805437

IUPAC(E)-3-hydroxy-2-methylidene-5-phenylpent-4-enenitrile
SMILESC=C(C#N)C(O)/C=C/c1ccccc1
InChIInChI=1S/C12H11NO/c1-10(9-13)12(14)8-7-11-5-3-2-4-6-11/h2-8,12,14H,1H2/b8-7+
InChIKeyCIZBLECOQDZYJE-BQYQJAHWSA-N
MW185.23 g/mol
LogP2.14
Rot. Bonds3

About (E)-3-hydroxy-2-methylidene-5-phenylpent-4-enenitrile

(E)-3-hydroxy-2-methylidene-5-phenylpent-4-enenitrile (PubChem CID 11805437) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is (E)-3-hydroxy-2-methylidene-5-phenylpent-4-enenitrile.

Molecular Properties

Compound Name(E)-3-hydroxy-2-methylidene-5-phenylpent-4-enenitrile
PubChem CID11805437
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name(E)-3-hydroxy-2-methylidene-5-phenylpent-4-enenitrile
SMILESC=C(C#N)C(O)/C=C/c1ccccc1
InChIInChI=1S/C12H11NO/c1-10(9-13)12(14)8-7-11-5-3-2-4-6-11/h2-8,12,14H,1H2/b8-7+
InChIKeyCIZBLECOQDZYJE-BQYQJAHWSA-N
XLogP2.14
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-hydroxy-2-methylidene-5-phenylpent-4-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-hydroxy-2-methylidene-5-phenylpent-4-enenitrile?
The IUPAC name of (E)-3-hydroxy-2-methylidene-5-phenylpent-4-enenitrile (CID 11805437) is (E)-3-hydroxy-2-methylidene-5-phenylpent-4-enenitrile.
What is the SMILES notation for (E)-3-hydroxy-2-methylidene-5-phenylpent-4-enenitrile?
The canonical SMILES for (E)-3-hydroxy-2-methylidene-5-phenylpent-4-enenitrile is C=C(C#N)C(O)/C=C/c1ccccc1.
What is the InChIKey of (E)-3-hydroxy-2-methylidene-5-phenylpent-4-enenitrile?
The InChIKey is CIZBLECOQDZYJE-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H11NO/c1-10(9-13)12(14)8-7-11-5-3-2-4-6-11/h2-8,12,14H,1H2/b8-7+.
What are the key properties of (E)-3-hydroxy-2-methylidene-5-phenylpent-4-enenitrile?
(E)-3-hydroxy-2-methylidene-5-phenylpent-4-enenitrile has a molecular weight of 185.23 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2-methylidene-5-phenylpent-4-enenitrile is sourced from PubChem (CID 11805437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).