3-bromo-5-(4-chloro-3-methylphenyl)-4-hydroxybenzonitrile

C14H9BrClNO — CID 167328963

IUPAC3-bromo-5-(4-chloro-3-methylphenyl)-4-hydroxybenzonitrile
SMILESCc1cc(-c2cc(C#N)cc(Br)c2O)ccc1Cl
InChIInChI=1S/C14H9BrClNO/c1-8-4-10(2-3-13(8)16)11-5-9(7-17)6-12(15)14(11)18/h2-6,18H,1H3
InChIKeyBHUYMJQHZJKODD-UHFFFAOYSA-N
MW322.59 g/mol
LogP4.66
Rot. Bonds1

About 3-bromo-5-(4-chloro-3-methylphenyl)-4-hydroxybenzonitrile

3-bromo-5-(4-chloro-3-methylphenyl)-4-hydroxybenzonitrile (PubChem CID 167328963) has the molecular formula C14H9BrClNO and a molecular weight of 322.59 g/mol. Its IUPAC name is 3-bromo-5-(4-chloro-3-methylphenyl)-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-(4-chloro-3-methylphenyl)-4-hydroxybenzonitrile
PubChem CID167328963
Molecular FormulaC14H9BrClNO
Molecular Weight322.59 g/mol
Exact Mass320.96
IUPAC Name3-bromo-5-(4-chloro-3-methylphenyl)-4-hydroxybenzonitrile
SMILESCc1cc(-c2cc(C#N)cc(Br)c2O)ccc1Cl
InChIInChI=1S/C14H9BrClNO/c1-8-4-10(2-3-13(8)16)11-5-9(7-17)6-12(15)14(11)18/h2-6,18H,1H3
InChIKeyBHUYMJQHZJKODD-UHFFFAOYSA-N
XLogP4.66
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-chloro-3-methylphenyl)-4-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-(4-chloro-3-methylphenyl)-4-hydroxybenzonitrile (CID 167328963) is 3-bromo-5-(4-chloro-3-methylphenyl)-4-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-(4-chloro-3-methylphenyl)-4-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-(4-chloro-3-methylphenyl)-4-hydroxybenzonitrile is Cc1cc(-c2cc(C#N)cc(Br)c2O)ccc1Cl.
What is the InChIKey of 3-bromo-5-(4-chloro-3-methylphenyl)-4-hydroxybenzonitrile?
The InChIKey is BHUYMJQHZJKODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClNO/c1-8-4-10(2-3-13(8)16)11-5-9(7-17)6-12(15)14(11)18/h2-6,18H,1H3.
What are the key properties of 3-bromo-5-(4-chloro-3-methylphenyl)-4-hydroxybenzonitrile?
3-bromo-5-(4-chloro-3-methylphenyl)-4-hydroxybenzonitrile has a molecular weight of 322.59 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-chloro-3-methylphenyl)-4-hydroxybenzonitrile is sourced from PubChem (CID 167328963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).