2-benzylidene-4-methylpent-3-enenitrile

C13H13N — CID 71357949

IUPAC2-benzylidene-4-methylpent-3-enenitrile
SMILESCC(C)=CC(C#N)=Cc1ccccc1
InChIInChI=1S/C13H13N/c1-11(2)8-13(10-14)9-12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyYPPFWGFQAOTAPB-UHFFFAOYSA-N
MW183.25 g/mol
LogP3.56
Rot. Bonds2

About 2-benzylidene-4-methylpent-3-enenitrile

2-benzylidene-4-methylpent-3-enenitrile (PubChem CID 71357949) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-benzylidene-4-methylpent-3-enenitrile.

Molecular Properties

Compound Name2-benzylidene-4-methylpent-3-enenitrile
PubChem CID71357949
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name2-benzylidene-4-methylpent-3-enenitrile
SMILESCC(C)=CC(C#N)=Cc1ccccc1
InChIInChI=1S/C13H13N/c1-11(2)8-13(10-14)9-12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyYPPFWGFQAOTAPB-UHFFFAOYSA-N
XLogP3.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile
CID 11275506
2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid
CID 78648562
2-[[5-(1-phenylprop-1-en-2-yl)furan-2-yl]methylidene]propanedinitrile
CID 59920416
(2E,4Z)-2-cyano-4-methyl-5-phenylpenta-2,4-dienamide
CID 6069826
(2Z,4E)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienenitrile
CID 135010938
carbon monoxide;iron;2-methylprop-1-enylbenzene
CID 10945570
2-methylsulfonyl-3-phenylprop-2-enenitrile
CID 54020495
(E)-2-(N-methylanilino)-3-phenylprop-2-enenitrile
CID 13147143
(Z)-3-[4-[(Z)-2-cyanoprop-1-enyl]phenyl]-2-methylprop-2-enenitrile
CID 70973413
(2Z)-2-benzylidene-3-methylidenebutanedinitrile
CID 88843366
(Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile
CID 22068484
2-benzylidenepropanedinitrile;1-chloropentane
CID 175325139

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-4-methylpent-3-enenitrile?
The IUPAC name of 2-benzylidene-4-methylpent-3-enenitrile (CID 71357949) is 2-benzylidene-4-methylpent-3-enenitrile.
What is the SMILES notation for 2-benzylidene-4-methylpent-3-enenitrile?
The canonical SMILES for 2-benzylidene-4-methylpent-3-enenitrile is CC(C)=CC(C#N)=Cc1ccccc1.
What is the InChIKey of 2-benzylidene-4-methylpent-3-enenitrile?
The InChIKey is YPPFWGFQAOTAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N/c1-11(2)8-13(10-14)9-12-6-4-3-5-7-12/h3-9H,1-2H3.
What are the key properties of 2-benzylidene-4-methylpent-3-enenitrile?
2-benzylidene-4-methylpent-3-enenitrile has a molecular weight of 183.25 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-4-methylpent-3-enenitrile is sourced from PubChem (CID 71357949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).