2-(4-tert-butylcyclohexylidene)acetonitrile

C12H19N — CID 10749813

IUPAC2-(4-tert-butylcyclohexylidene)acetonitrile
SMILESCC(C)(C)C1CCC(=CC#N)CC1
InChIInChI=1S/C12H19N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h8,11H,4-7H2,1-3H3/b10-8-
InChIKeyLGKSBOWXFBSGKD-NTMALXAHSA-N
MW177.29 g/mol
LogP3.67
Rot. Bonds

About 2-(4-tert-butylcyclohexylidene)acetonitrile

2-(4-tert-butylcyclohexylidene)acetonitrile (PubChem CID 10749813) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexylidene)acetonitrile.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexylidene)acetonitrile
PubChem CID10749813
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name2-(4-tert-butylcyclohexylidene)acetonitrile
SMILESCC(C)(C)C1CCC(=CC#N)CC1
InChIInChI=1S/C12H19N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h8,11H,4-7H2,1-3H3/b10-8-
InChIKeyLGKSBOWXFBSGKD-NTMALXAHSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.67
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-(4-tert-butylcyclohexylidene)acetonitrile?
The IUPAC name of 2-(4-tert-butylcyclohexylidene)acetonitrile (CID 10749813) is 2-(4-tert-butylcyclohexylidene)acetonitrile.
What is the SMILES notation for 2-(4-tert-butylcyclohexylidene)acetonitrile?
The canonical SMILES for 2-(4-tert-butylcyclohexylidene)acetonitrile is CC(C)(C)C1CCC(=CC#N)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexylidene)acetonitrile?
The InChIKey is LGKSBOWXFBSGKD-NTMALXAHSA-N. The full InChI is InChI=1S/C12H19N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h8,11H,4-7H2,1-3H3/b10-8-.
What are the key properties of 2-(4-tert-butylcyclohexylidene)acetonitrile?
2-(4-tert-butylcyclohexylidene)acetonitrile has a molecular weight of 177.29 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexylidene)acetonitrile is sourced from PubChem (CID 10749813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).