2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile

C14H17N — CID 175214868

IUPAC2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile
SMILESCCC(C#N)=Cc1ccc(C)cc1CC
InChIInChI=1S/C14H17N/c1-4-12(10-15)9-14-7-6-11(3)8-13(14)5-2/h6-9H,4-5H2,1-3H3
InChIKeyQWMSGIYDXWAHEL-UHFFFAOYSA-N
MW199.30 g/mol
LogP3.87
Rot. Bonds3

About 2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile

2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile (PubChem CID 175214868) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile.

Molecular Properties

Compound Name2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile
PubChem CID175214868
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile
SMILESCCC(C#N)=Cc1ccc(C)cc1CC
InChIInChI=1S/C14H17N/c1-4-12(10-15)9-14-7-6-11(3)8-13(14)5-2/h6-9H,4-5H2,1-3H3
InChIKeyQWMSGIYDXWAHEL-UHFFFAOYSA-N
XLogP3.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile?
The IUPAC name of 2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile (CID 175214868) is 2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile.
What is the SMILES notation for 2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile?
The canonical SMILES for 2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile is CCC(C#N)=Cc1ccc(C)cc1CC.
What is the InChIKey of 2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile?
The InChIKey is QWMSGIYDXWAHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-4-12(10-15)9-14-7-6-11(3)8-13(14)5-2/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile?
2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile has a molecular weight of 199.30 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile is sourced from PubChem (CID 175214868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).