3,3-dimethylcyclohexane-1-carbonitrile

C9H15N — CID 22992894

IUPAC3,3-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCCC(C#N)C1
InChIInChI=1S/C9H15N/c1-9(2)5-3-4-8(6-9)7-10/h8H,3-6H2,1-2H3
InChIKeyFARIATAEMGAUQH-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.73
Rot. Bonds

About 3,3-dimethylcyclohexane-1-carbonitrile

3,3-dimethylcyclohexane-1-carbonitrile (PubChem CID 22992894) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 3,3-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3,3-dimethylcyclohexane-1-carbonitrile
PubChem CID22992894
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name3,3-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCCC(C#N)C1
InChIInChI=1S/C9H15N/c1-9(2)5-3-4-8(6-9)7-10/h8H,3-6H2,1-2H3
InChIKeyFARIATAEMGAUQH-UHFFFAOYSA-N
XLogP2.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 3,3-dimethylcyclohexane-1-carbonitrile (CID 22992894) is 3,3-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 3,3-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 3,3-dimethylcyclohexane-1-carbonitrile is CC1(C)CCCC(C#N)C1.
What is the InChIKey of 3,3-dimethylcyclohexane-1-carbonitrile?
The InChIKey is FARIATAEMGAUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-9(2)5-3-4-8(6-9)7-10/h8H,3-6H2,1-2H3.
What are the key properties of 3,3-dimethylcyclohexane-1-carbonitrile?
3,3-dimethylcyclohexane-1-carbonitrile has a molecular weight of 137.23 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 22992894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).