3-bromo-5-cyclohexyl-2-hydroxybenzonitrile

C13H14BrNO — CID 3699708

IUPAC3-bromo-5-cyclohexyl-2-hydroxybenzonitrile
SMILESN#Cc1cc(C2CCCCC2)cc(Br)c1O
InChIInChI=1S/C13H14BrNO/c14-12-7-10(6-11(8-15)13(12)16)9-4-2-1-3-5-9/h6-7,9,16H,1-5H2
InChIKeyIKAZBMPVSDZVEK-UHFFFAOYSA-N
MW280.16 g/mol
LogP4.07
Rot. Bonds1

About 3-bromo-5-cyclohexyl-2-hydroxybenzonitrile

3-bromo-5-cyclohexyl-2-hydroxybenzonitrile (PubChem CID 3699708) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 3-bromo-5-cyclohexyl-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-cyclohexyl-2-hydroxybenzonitrile
PubChem CID3699708
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name3-bromo-5-cyclohexyl-2-hydroxybenzonitrile
SMILESN#Cc1cc(C2CCCCC2)cc(Br)c1O
InChIInChI=1S/C13H14BrNO/c14-12-7-10(6-11(8-15)13(12)16)9-4-2-1-3-5-9/h6-7,9,16H,1-5H2
InChIKeyIKAZBMPVSDZVEK-UHFFFAOYSA-N
XLogP4.07
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-cyclohexyl-2-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-cyclohexyl-2-hydroxybenzonitrile (CID 3699708) is 3-bromo-5-cyclohexyl-2-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-cyclohexyl-2-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-cyclohexyl-2-hydroxybenzonitrile is N#Cc1cc(C2CCCCC2)cc(Br)c1O.
What is the InChIKey of 3-bromo-5-cyclohexyl-2-hydroxybenzonitrile?
The InChIKey is IKAZBMPVSDZVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/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-bromo-5-cyclohexyl-2-hydroxybenzonitrile?
3-bromo-5-cyclohexyl-2-hydroxybenzonitrile has a molecular weight of 280.16 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-cyclohexyl-2-hydroxybenzonitrile is sourced from PubChem (CID 3699708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).