(E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile

C13H13NO — CID 101045564

IUPAC(E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile
SMILESC/C=C/C(O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C13H13NO/c1-2-6-13(15)12(10-14)9-11-7-4-3-5-8-11/h2-9,13,15H,1H3/b6-2+,12-9+
InChIKeyWVIWZCXFNNRHSA-ZFNKDKEHSA-N
MW199.25 g/mol
LogP2.53
Rot. Bonds3

About (E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile

(E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile (PubChem CID 101045564) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is (E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile.

Molecular Properties

Compound Name(E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile
PubChem CID101045564
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name(E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile
SMILESC/C=C/C(O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C13H13NO/c1-2-6-13(15)12(10-14)9-11-7-4-3-5-8-11/h2-9,13,15H,1H3/b6-2+,12-9+
InChIKeyWVIWZCXFNNRHSA-ZFNKDKEHSA-N
XLogP2.53
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,2E)-2-benzylidene-3-hydroxyhex-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

Related Compounds

(Z)-2-[hydroxy(phenyl)methyl]but-2-enenitrile
CID 70467893
(E)-2-(N-methylanilino)-3-phenylprop-2-enenitrile
CID 13147143
2,2-difluoroethenylbenzene;1,1-difluoroprop-1-ene
CID 90783714
2-benzylidene-4-methylpent-3-enenitrile
CID 71357949
but-2-ene;5-phenylpenta-2,4-dienenitrile
CID 158887815
2-methylsulfonyl-3-phenylprop-2-enenitrile
CID 54020495
2-[(4-bromophenyl)methylidene]-3-methylbutanenitrile
CID 69255455
(E)-3,4-dimethyl-5-phenylpent-4-en-2-ol
CID 13214341
2-[[5-(1-phenylprop-1-en-2-yl)furan-2-yl]methylidene]propanedinitrile
CID 59920416
(2E,4Z)-6-hydroxy-2-(N-methylanilino)hepta-2,4-dienenitrile
CID 177425455
(1E,5E)-1-phenylhepta-1,5-dien-4-ol
CID 100975516
CID 11750295
CID 11750295

Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile?
The IUPAC name of (E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile (CID 101045564) is (E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile.
What is the SMILES notation for (E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile?
The canonical SMILES for (E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile is C/C=C/C(O)/C(C#N)=C/c1ccccc1.
What is the InChIKey of (E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile?
The InChIKey is WVIWZCXFNNRHSA-ZFNKDKEHSA-N. The full InChI is InChI=1S/C13H13NO/c1-2-6-13(15)12(10-14)9-11-7-4-3-5-8-11/h2-9,13,15H,1H3/b6-2+,12-9+.
What are the key properties of (E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile?
(E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile has a molecular weight of 199.25 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile is sourced from PubChem (CID 101045564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).