1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile

C18H25NO — CID 79136535

IUPAC1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCc1ccc(C)c(C(O)C2(C#N)CCC(C)(C)CC2)c1
InChIInChI=1S/C18H25NO/c1-13-5-6-14(2)15(11-13)16(20)18(12-19)9-7-17(3,4)8-10-18/h5-6,11,16,20H,7-10H2,1-4H3
InChIKeyMLGYOZFDHHHIBU-UHFFFAOYSA-N
MW271.40 g/mol
LogP4.45
Rot. Bonds2

About 1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile

1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 79136535) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID79136535
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCc1ccc(C)c(C(O)C2(C#N)CCC(C)(C)CC2)c1
InChIInChI=1S/C18H25NO/c1-13-5-6-14(2)15(11-13)16(20)18(12-19)9-7-17(3,4)8-10-18/h5-6,11,16,20H,7-10H2,1-4H3
InChIKeyMLGYOZFDHHHIBU-UHFFFAOYSA-N
XLogP4.45
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile (CID 79136535) is 1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile is Cc1ccc(C)c(C(O)C2(C#N)CCC(C)(C)CC2)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is MLGYOZFDHHHIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-13-5-6-14(2)15(11-13)16(20)18(12-19)9-7-17(3,4)8-10-18/h5-6,11,16,20H,7-10H2,1-4H3.
What are the key properties of 1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile?
1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 271.40 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79136535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).