N-tert-butyl-3-cyanocyclohexane-1-carboxamide

C12H20N2O — CID 130284816

IUPACN-tert-butyl-3-cyanocyclohexane-1-carboxamide
SMILESCC(C)(C)NC(=O)C1CCCC(C#N)C1
InChIInChI=1S/C12H20N2O/c1-12(2,3)14-11(15)10-6-4-5-9(7-10)8-13/h9-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyKNBSTSILBZITCO-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.23
Rot. Bonds1

About N-tert-butyl-3-cyanocyclohexane-1-carboxamide

N-tert-butyl-3-cyanocyclohexane-1-carboxamide (PubChem CID 130284816) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is N-tert-butyl-3-cyanocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-cyanocyclohexane-1-carboxamide
PubChem CID130284816
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC NameN-tert-butyl-3-cyanocyclohexane-1-carboxamide
SMILESCC(C)(C)NC(=O)C1CCCC(C#N)C1
InChIInChI=1S/C12H20N2O/c1-12(2,3)14-11(15)10-6-4-5-9(7-10)8-13/h9-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyKNBSTSILBZITCO-UHFFFAOYSA-N
XLogP2.23
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-tert-butyl-3-cyanocyclohexane-1-carboxamide 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 N-tert-butyl-3-cyanocyclohexane-1-carboxamide?
The IUPAC name of N-tert-butyl-3-cyanocyclohexane-1-carboxamide (CID 130284816) is N-tert-butyl-3-cyanocyclohexane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-cyanocyclohexane-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-cyanocyclohexane-1-carboxamide is CC(C)(C)NC(=O)C1CCCC(C#N)C1.
What is the InChIKey of N-tert-butyl-3-cyanocyclohexane-1-carboxamide?
The InChIKey is KNBSTSILBZITCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-12(2,3)14-11(15)10-6-4-5-9(7-10)8-13/h9-10H,4-7H2,1-3H3,(H,14,15).
What are the key properties of N-tert-butyl-3-cyanocyclohexane-1-carboxamide?
N-tert-butyl-3-cyanocyclohexane-1-carboxamide has a molecular weight of 208.30 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-cyanocyclohexane-1-carboxamide is sourced from PubChem (CID 130284816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).