1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile

C11H16N2 — CID 10725971

IUPAC1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(CC#N)CC1
InChIInChI=1S/C11H16N2/c1-10(2)3-5-11(9-13,6-4-10)7-8-12/h3-7H2,1-2H3
InChIKeyFRMJQAGQWLVYOL-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.01
Rot. Bonds1

About 1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile

1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 10725971) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID10725971
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(CC#N)CC1
InChIInChI=1S/C11H16N2/c1-10(2)3-5-11(9-13,6-4-10)7-8-12/h3-7H2,1-2H3
InChIKeyFRMJQAGQWLVYOL-UHFFFAOYSA-N
XLogP3.01
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile (CID 10725971) is 1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile is CC1(C)CCC(C#N)(CC#N)CC1.
What is the InChIKey of 1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is FRMJQAGQWLVYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-10(2)3-5-11(9-13,6-4-10)7-8-12/h3-7H2,1-2H3.
What are the key properties of 1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile?
1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 176.26 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 10725971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).