1-(2-methylidenebutyl)cyclohexane-1-carbonitrile

C12H19N — CID 130513478

IUPAC1-(2-methylidenebutyl)cyclohexane-1-carbonitrile
SMILESC=C(CC)CC1(C#N)CCCCC1
InChIInChI=1S/C12H19N/c1-3-11(2)9-12(10-13)7-5-4-6-8-12/h2-9H2,1H3
InChIKeyIXZYSUYTYWDPFE-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.82
Rot. Bonds3

About 1-(2-methylidenebutyl)cyclohexane-1-carbonitrile

1-(2-methylidenebutyl)cyclohexane-1-carbonitrile (PubChem CID 130513478) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 1-(2-methylidenebutyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-methylidenebutyl)cyclohexane-1-carbonitrile
PubChem CID130513478
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name1-(2-methylidenebutyl)cyclohexane-1-carbonitrile
SMILESC=C(CC)CC1(C#N)CCCCC1
InChIInChI=1S/C12H19N/c1-3-11(2)9-12(10-13)7-5-4-6-8-12/h2-9H2,1H3
InChIKeyIXZYSUYTYWDPFE-UHFFFAOYSA-N
XLogP3.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-methylidenebutyl)cyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-methylidenebutyl)piperidine-4-carbonitrile
CID 130516853
3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514383
1-ethylcyclopentane-1-carbonitrile
CID 12859571
potassium 2-(1-cyanocyclohexyl)acetate
CID 23672403
1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile
CID 13440740
1-(2-oxopropyl)cyclopropane-1-carbonitrile
CID 118669099
1-(2-hydroxyethyl)cycloheptane-1-carbonitrile
CID 130514134
ethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile
CID 144507153
1-dodecylcycloheptane-1-carbonitrile
CID 65392089
1-methyl-N-(2-methylidenebutyl)cyclohexan-1-amine
CID 66046891
1-(2-ethoxyethyl)cycloheptane-1-carbonitrile
CID 65390901
(1-cyanocyclohexyl)methanesulfinyl chloride
CID 165452705

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidenebutyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-methylidenebutyl)cyclohexane-1-carbonitrile (CID 130513478) is 1-(2-methylidenebutyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-methylidenebutyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-methylidenebutyl)cyclohexane-1-carbonitrile is C=C(CC)CC1(C#N)CCCCC1.
What is the InChIKey of 1-(2-methylidenebutyl)cyclohexane-1-carbonitrile?
The InChIKey is IXZYSUYTYWDPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-3-11(2)9-12(10-13)7-5-4-6-8-12/h2-9H2,1H3.
What are the key properties of 1-(2-methylidenebutyl)cyclohexane-1-carbonitrile?
1-(2-methylidenebutyl)cyclohexane-1-carbonitrile has a molecular weight of 177.29 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidenebutyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 130513478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).