2-[chloro-(1-methylcyclohexyl)methylidene]butanenitrile

C12H18ClN — CID 106827786

IUPAC2-[chloro-(1-methylcyclohexyl)methylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)C1(C)CCCCC1
InChIInChI=1S/C12H18ClN/c1-3-10(9-14)11(13)12(2)7-5-4-6-8-12/h3-8H2,1-2H3
InChIKeyXUXLNINPUFKKSY-UHFFFAOYSA-N
MW211.74 g/mol
LogP4.38
Rot. Bonds2

About 2-[chloro-(1-methylcyclohexyl)methylidene]butanenitrile

2-[chloro-(1-methylcyclohexyl)methylidene]butanenitrile (PubChem CID 106827786) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is 2-[chloro-(1-methylcyclohexyl)methylidene]butanenitrile.

Molecular Properties

Compound Name2-[chloro-(1-methylcyclohexyl)methylidene]butanenitrile
PubChem CID106827786
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name2-[chloro-(1-methylcyclohexyl)methylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)C1(C)CCCCC1
InChIInChI=1S/C12H18ClN/c1-3-10(9-14)11(13)12(2)7-5-4-6-8-12/h3-8H2,1-2H3
InChIKeyXUXLNINPUFKKSY-UHFFFAOYSA-N
XLogP4.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[chloro-(1-methylcyclohexyl)methylidene]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 2-[chloro-(1-methylcyclohexyl)methylidene]butanenitrile?
The IUPAC name of 2-[chloro-(1-methylcyclohexyl)methylidene]butanenitrile (CID 106827786) is 2-[chloro-(1-methylcyclohexyl)methylidene]butanenitrile.
What is the SMILES notation for 2-[chloro-(1-methylcyclohexyl)methylidene]butanenitrile?
The canonical SMILES for 2-[chloro-(1-methylcyclohexyl)methylidene]butanenitrile is CCC(C#N)=C(Cl)C1(C)CCCCC1.
What is the InChIKey of 2-[chloro-(1-methylcyclohexyl)methylidene]butanenitrile?
The InChIKey is XUXLNINPUFKKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-3-10(9-14)11(13)12(2)7-5-4-6-8-12/h3-8H2,1-2H3.
What are the key properties of 2-[chloro-(1-methylcyclohexyl)methylidene]butanenitrile?
2-[chloro-(1-methylcyclohexyl)methylidene]butanenitrile has a molecular weight of 211.74 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(1-methylcyclohexyl)methylidene]butanenitrile is sourced from PubChem (CID 106827786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).