2-(4-methoxyphenyl)but-2-enedinitrile

C11H8N2O — CID 54310324

IUPAC2-(4-methoxyphenyl)but-2-enedinitrile
SMILESCOc1ccc(C(C#N)=CC#N)cc1
InChIInChI=1S/C11H8N2O/c1-14-11-4-2-9(3-5-11)10(8-13)6-7-12/h2-6H,1H3
InChIKeySKKOKOMEGRDZMU-UHFFFAOYSA-N
MW184.20 g/mol
LogP2.13
Rot. Bonds2

About 2-(4-methoxyphenyl)but-2-enedinitrile

2-(4-methoxyphenyl)but-2-enedinitrile (PubChem CID 54310324) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)but-2-enedinitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)but-2-enedinitrile
PubChem CID54310324
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name2-(4-methoxyphenyl)but-2-enedinitrile
SMILESCOc1ccc(C(C#N)=CC#N)cc1
InChIInChI=1S/C11H8N2O/c1-14-11-4-2-9(3-5-11)10(8-13)6-7-12/h2-6H,1H3
InChIKeySKKOKOMEGRDZMU-UHFFFAOYSA-N
XLogP2.13
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-methoxyphenyl)but-2-enedinitrile 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 2-(4-methoxyphenyl)but-2-enedinitrile?
The IUPAC name of 2-(4-methoxyphenyl)but-2-enedinitrile (CID 54310324) is 2-(4-methoxyphenyl)but-2-enedinitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)but-2-enedinitrile?
The canonical SMILES for 2-(4-methoxyphenyl)but-2-enedinitrile is COc1ccc(C(C#N)=CC#N)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)but-2-enedinitrile?
The InChIKey is SKKOKOMEGRDZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c1-14-11-4-2-9(3-5-11)10(8-13)6-7-12/h2-6H,1H3.
What are the key properties of 2-(4-methoxyphenyl)but-2-enedinitrile?
2-(4-methoxyphenyl)but-2-enedinitrile has a molecular weight of 184.20 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)but-2-enedinitrile is sourced from PubChem (CID 54310324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).