4-methyl-1-(2-methylpropyl)cyclohexane-1-carbonitrile

C12H21N — CID 65376426

IUPAC4-methyl-1-(2-methylpropyl)cyclohexane-1-carbonitrile
SMILESCC(C)CC1(C#N)CCC(C)CC1
InChIInChI=1S/C12H21N/c1-10(2)8-12(9-13)6-4-11(3)5-7-12/h10-11H,4-8H2,1-3H3
InChIKeyJMJBDNLZBDCBBH-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.75
Rot. Bonds2

About 4-methyl-1-(2-methylpropyl)cyclohexane-1-carbonitrile

4-methyl-1-(2-methylpropyl)cyclohexane-1-carbonitrile (PubChem CID 65376426) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4-methyl-1-(2-methylpropyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-(2-methylpropyl)cyclohexane-1-carbonitrile
PubChem CID65376426
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4-methyl-1-(2-methylpropyl)cyclohexane-1-carbonitrile
SMILESCC(C)CC1(C#N)CCC(C)CC1
InChIInChI=1S/C12H21N/c1-10(2)8-12(9-13)6-4-11(3)5-7-12/h10-11H,4-8H2,1-3H3
InChIKeyJMJBDNLZBDCBBH-UHFFFAOYSA-N
XLogP3.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-methyl-1-(4-methylpentyl)cyclohexane-1-carbonitrile
CID 83168273
4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile
CID 65379131
4-methyl-1-(2-methylpropyl)cyclohexan-1-ol
CID 43809248
4-methyl-1-nonylcyclohexane-1-carbonitrile
CID 65378716
1-[(4-methylcyclohexyl)methyl]cyclopropane-1-carbonitrile
CID 130596815
1-(1-hydroxyethyl)-4-methylcyclohexane-1-carbonitrile
CID 79133151
1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylcyclohexane-1-carbonitrile
CID 104568485
1-(2-bicyclo[2.2.1]heptanylmethyl)-4-methylcyclohexane-1-carbonitrile
CID 79550902
4-methyl-1-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 65394081
1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile
CID 114280091
1-[(1-cyano-4-methylcyclohexyl)diazenyl]-4-methylcyclohexane-1-carbonitrile
CID 70850405
4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 20693737

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methylpropyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-methyl-1-(2-methylpropyl)cyclohexane-1-carbonitrile (CID 65376426) is 4-methyl-1-(2-methylpropyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-methyl-1-(2-methylpropyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-methyl-1-(2-methylpropyl)cyclohexane-1-carbonitrile is CC(C)CC1(C#N)CCC(C)CC1.
What is the InChIKey of 4-methyl-1-(2-methylpropyl)cyclohexane-1-carbonitrile?
The InChIKey is JMJBDNLZBDCBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-10(2)8-12(9-13)6-4-11(3)5-7-12/h10-11H,4-8H2,1-3H3.
What are the key properties of 4-methyl-1-(2-methylpropyl)cyclohexane-1-carbonitrile?
4-methyl-1-(2-methylpropyl)cyclohexane-1-carbonitrile has a molecular weight of 179.31 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methylpropyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 65376426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).