3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile

C15H17NO — CID 62880714

IUPAC3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile
SMILESCC(C)C(C#N)C(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C15H17NO/c1-11(2)13(10-16)14(17)15(8-9-15)12-6-4-3-5-7-12/h3-7,11,13H,8-9H2,1-2H3
InChIKeyGCATZVGYVMHSBI-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.08
Rot. Bonds4

About 3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile

3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile (PubChem CID 62880714) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile.

Molecular Properties

Compound Name3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile
PubChem CID62880714
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile
SMILESCC(C)C(C#N)C(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C15H17NO/c1-11(2)13(10-16)14(17)15(8-9-15)12-6-4-3-5-7-12/h3-7,11,13H,8-9H2,1-2H3
InChIKeyGCATZVGYVMHSBI-UHFFFAOYSA-N
XLogP3.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile 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 3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile?
The IUPAC name of 3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile (CID 62880714) is 3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile.
What is the SMILES notation for 3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile?
The canonical SMILES for 3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile is CC(C)C(C#N)C(=O)C1(c2ccccc2)CC1.
What is the InChIKey of 3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile?
The InChIKey is GCATZVGYVMHSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-11(2)13(10-16)14(17)15(8-9-15)12-6-4-3-5-7-12/h3-7,11,13H,8-9H2,1-2H3.
What are the key properties of 3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile?
3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile has a molecular weight of 227.31 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile is sourced from PubChem (CID 62880714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).