1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile

C14H16ClNO — CID 79136424

IUPAC1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
SMILESN#CC1(C(O)c2cccc(Cl)c2)CCCCC1
InChIInChI=1S/C14H16ClNO/c15-12-6-4-5-11(9-12)13(17)14(10-16)7-2-1-3-8-14/h4-6,9,13,17H,1-3,7-8H2
InChIKeyFGCVCNBLOHJRFZ-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.85
Rot. Bonds2

About 1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile

1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile (PubChem CID 79136424) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
PubChem CID79136424
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
SMILESN#CC1(C(O)c2cccc(Cl)c2)CCCCC1
InChIInChI=1S/C14H16ClNO/c15-12-6-4-5-11(9-12)13(17)14(10-16)7-2-1-3-8-14/h4-6,9,13,17H,1-3,7-8H2
InChIKeyFGCVCNBLOHJRFZ-UHFFFAOYSA-N
XLogP3.85
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile
CID 79136710
1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 114867052
1-[hydroxy(naphthalen-2-yl)methyl]cyclopentane-1-carbonitrile
CID 79136807
1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 114076318
1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile
CID 79124056
1-[hydroxy(pyridin-3-yl)methyl]cyclooctane-1-carbonitrile
CID 80604094
1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603678
1-[(2-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79137313
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79137164
1-[(4-bromophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136566
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 105403971
1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
CID 79136687

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile (CID 79136424) is 1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile is N#CC1(C(O)c2cccc(Cl)c2)CCCCC1.
What is the InChIKey of 1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The InChIKey is FGCVCNBLOHJRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-12-6-4-5-11(9-12)13(17)14(10-16)7-2-1-3-8-14/h4-6,9,13,17H,1-3,7-8H2.
What are the key properties of 1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile?
1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile has a molecular weight of 249.74 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79136424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).