3-chloro-5-cyclohexyl-2-hydroxybenzonitrile

C13H14ClNO — CID 3827412

IUPAC3-chloro-5-cyclohexyl-2-hydroxybenzonitrile
SMILESN#Cc1cc(C2CCCCC2)cc(Cl)c1O
InChIInChI=1S/C13H14ClNO/c14-12-7-10(6-11(8-15)13(12)16)9-4-2-1-3-5-9/h6-7,9,16H,1-5H2
InChIKeyIJKCQPMFLPRPNN-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.96
Rot. Bonds1

About 3-chloro-5-cyclohexyl-2-hydroxybenzonitrile

3-chloro-5-cyclohexyl-2-hydroxybenzonitrile (PubChem CID 3827412) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 3-chloro-5-cyclohexyl-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-cyclohexyl-2-hydroxybenzonitrile
PubChem CID3827412
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name3-chloro-5-cyclohexyl-2-hydroxybenzonitrile
SMILESN#Cc1cc(C2CCCCC2)cc(Cl)c1O
InChIInChI=1S/C13H14ClNO/c14-12-7-10(6-11(8-15)13(12)16)9-4-2-1-3-5-9/h6-7,9,16H,1-5H2
InChIKeyIJKCQPMFLPRPNN-UHFFFAOYSA-N
XLogP3.96
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-cyclohexyl-2-hydroxybenzonitrile?
The IUPAC name of 3-chloro-5-cyclohexyl-2-hydroxybenzonitrile (CID 3827412) is 3-chloro-5-cyclohexyl-2-hydroxybenzonitrile.
What is the SMILES notation for 3-chloro-5-cyclohexyl-2-hydroxybenzonitrile?
The canonical SMILES for 3-chloro-5-cyclohexyl-2-hydroxybenzonitrile is N#Cc1cc(C2CCCCC2)cc(Cl)c1O.
What is the InChIKey of 3-chloro-5-cyclohexyl-2-hydroxybenzonitrile?
The InChIKey is IJKCQPMFLPRPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c14-12-7-10(6-11(8-15)13(12)16)9-4-2-1-3-5-9/h6-7,9,16H,1-5H2.
What are the key properties of 3-chloro-5-cyclohexyl-2-hydroxybenzonitrile?
3-chloro-5-cyclohexyl-2-hydroxybenzonitrile has a molecular weight of 235.71 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyclohexyl-2-hydroxybenzonitrile is sourced from PubChem (CID 3827412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).