3,5-dibromo-4-hydroxybenzonitrile

C14H6Br4N2O2 — CID 21187341

IUPAC3,5-dibromo-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)c(O)c(Br)c1.N#Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/2C7H3Br2NO/c2*8-5-1-4(3-10)2-6(9)7(5)11/h2*1-2,11H
InChIKeyKSOIGNBVKZQBGW-UHFFFAOYSA-N
MW553.83 g/mol
LogP5.58
Rot. Bonds

About 3,5-dibromo-4-hydroxybenzonitrile

3,5-dibromo-4-hydroxybenzonitrile (PubChem CID 21187341) has the molecular formula C14H6Br4N2O2 and a molecular weight of 553.83 g/mol. Its IUPAC name is 3,5-dibromo-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3,5-dibromo-4-hydroxybenzonitrile
PubChem CID21187341
Molecular FormulaC14H6Br4N2O2
Molecular Weight553.83 g/mol
Exact Mass549.72
IUPAC Name3,5-dibromo-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)c(O)c(Br)c1.N#Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/2C7H3Br2NO/c2*8-5-1-4(3-10)2-6(9)7(5)11/h2*1-2,11H
InChIKeyKSOIGNBVKZQBGW-UHFFFAOYSA-N
XLogP5.58
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.83
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,5-dibromo-4-hydroxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-hydroxybenzonitrile?
The IUPAC name of 3,5-dibromo-4-hydroxybenzonitrile (CID 21187341) is 3,5-dibromo-4-hydroxybenzonitrile.
What is the SMILES notation for 3,5-dibromo-4-hydroxybenzonitrile?
The canonical SMILES for 3,5-dibromo-4-hydroxybenzonitrile is N#Cc1cc(Br)c(O)c(Br)c1.N#Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3,5-dibromo-4-hydroxybenzonitrile?
The InChIKey is KSOIGNBVKZQBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H3Br2NO/c2*8-5-1-4(3-10)2-6(9)7(5)11/h2*1-2,11H.
What are the key properties of 3,5-dibromo-4-hydroxybenzonitrile?
3,5-dibromo-4-hydroxybenzonitrile has a molecular weight of 553.83 g/mol, XLogP of 5.58, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-hydroxybenzonitrile is sourced from PubChem (CID 21187341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).