4-(2-methoxy-3-methylbut-2-enyl)benzonitrile

C13H15NO — CID 10726755

IUPAC4-(2-methoxy-3-methylbut-2-enyl)benzonitrile
SMILESCOC(Cc1ccc(C#N)cc1)=C(C)C
InChIInChI=1S/C13H15NO/c1-10(2)13(15-3)8-11-4-6-12(9-14)7-5-11/h4-7H,8H2,1-3H3
InChIKeyVHAPFEQVUILRRC-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.04
Rot. Bonds3

About 4-(2-methoxy-3-methylbut-2-enyl)benzonitrile

4-(2-methoxy-3-methylbut-2-enyl)benzonitrile (PubChem CID 10726755) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-(2-methoxy-3-methylbut-2-enyl)benzonitrile.

Molecular Properties

Compound Name4-(2-methoxy-3-methylbut-2-enyl)benzonitrile
PubChem CID10726755
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name4-(2-methoxy-3-methylbut-2-enyl)benzonitrile
SMILESCOC(Cc1ccc(C#N)cc1)=C(C)C
InChIInChI=1S/C13H15NO/c1-10(2)13(15-3)8-11-4-6-12(9-14)7-5-11/h4-7H,8H2,1-3H3
InChIKeyVHAPFEQVUILRRC-UHFFFAOYSA-N
XLogP3.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4-(2-methoxy-3-methylbut-2-enyl)benzonitrile 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 4-(2-methoxy-3-methylbut-2-enyl)benzonitrile?
The IUPAC name of 4-(2-methoxy-3-methylbut-2-enyl)benzonitrile (CID 10726755) is 4-(2-methoxy-3-methylbut-2-enyl)benzonitrile.
What is the SMILES notation for 4-(2-methoxy-3-methylbut-2-enyl)benzonitrile?
The canonical SMILES for 4-(2-methoxy-3-methylbut-2-enyl)benzonitrile is COC(Cc1ccc(C#N)cc1)=C(C)C.
What is the InChIKey of 4-(2-methoxy-3-methylbut-2-enyl)benzonitrile?
The InChIKey is VHAPFEQVUILRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-10(2)13(15-3)8-11-4-6-12(9-14)7-5-11/h4-7H,8H2,1-3H3.
What are the key properties of 4-(2-methoxy-3-methylbut-2-enyl)benzonitrile?
4-(2-methoxy-3-methylbut-2-enyl)benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-3-methylbut-2-enyl)benzonitrile is sourced from PubChem (CID 10726755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).