3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile

C14H7BrN2O — CID 167329094

IUPAC3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile
SMILESN#Cc1cccc(-c2cc(C#N)cc(Br)c2O)c1
InChIInChI=1S/C14H7BrN2O/c15-13-6-10(8-17)5-12(14(13)18)11-3-1-2-9(4-11)7-16/h1-6,18H
InChIKeyRWMJLBLXDBTCMJ-UHFFFAOYSA-N
MW299.13 g/mol
LogP3.57
Rot. Bonds1

About 3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile

3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile (PubChem CID 167329094) has the molecular formula C14H7BrN2O and a molecular weight of 299.13 g/mol. Its IUPAC name is 3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile
PubChem CID167329094
Molecular FormulaC14H7BrN2O
Molecular Weight299.13 g/mol
Exact Mass297.97
IUPAC Name3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile
SMILESN#Cc1cccc(-c2cc(C#N)cc(Br)c2O)c1
InChIInChI=1S/C14H7BrN2O/c15-13-6-10(8-17)5-12(14(13)18)11-3-1-2-9(4-11)7-16/h1-6,18H
InChIKeyRWMJLBLXDBTCMJ-UHFFFAOYSA-N
XLogP3.57
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile (CID 167329094) is 3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile is N#Cc1cccc(-c2cc(C#N)cc(Br)c2O)c1.
What is the InChIKey of 3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile?
The InChIKey is RWMJLBLXDBTCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN2O/c15-13-6-10(8-17)5-12(14(13)18)11-3-1-2-9(4-11)7-16/h1-6,18H.
What are the key properties of 3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile?
3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile has a molecular weight of 299.13 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile is sourced from PubChem (CID 167329094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).