1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile

C15H18ClN — CID 65376639

IUPAC1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H18ClN/c1-12-5-7-15(11-17,8-6-12)10-13-3-2-4-14(16)9-13/h2-4,9,12H,5-8,10H2,1H3
InChIKeyPRQILOJLERFJBB-UHFFFAOYSA-N
MW247.77 g/mol
LogP4.60
Rot. Bonds2

About 1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile

1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile (PubChem CID 65376639) has the molecular formula C15H18ClN and a molecular weight of 247.77 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
PubChem CID65376639
Molecular FormulaC15H18ClN
Molecular Weight247.77 g/mol
Exact Mass247.11
IUPAC Name1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H18ClN/c1-12-5-7-15(11-17,8-6-12)10-13-3-2-4-14(16)9-13/h2-4,9,12H,5-8,10H2,1H3
InChIKeyPRQILOJLERFJBB-UHFFFAOYSA-N
XLogP4.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile (CID 65376639) is 1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile?
The InChIKey is PRQILOJLERFJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN/c1-12-5-7-15(11-17,8-6-12)10-13-3-2-4-14(16)9-13/h2-4,9,12H,5-8,10H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile?
1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile has a molecular weight of 247.77 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65376639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).