3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile

C12H7BrN2O — CID 167329027

IUPAC3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile
SMILESN#Cc1cc(Br)c(O)c(-c2cccnc2)c1
InChIInChI=1S/C12H7BrN2O/c13-11-5-8(6-14)4-10(12(11)16)9-2-1-3-15-7-9/h1-5,7,16H
InChIKeyWJGOFRBINCQGFV-UHFFFAOYSA-N
MW275.11 g/mol
LogP3.09
Rot. Bonds1

About 3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile

3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile (PubChem CID 167329027) has the molecular formula C12H7BrN2O and a molecular weight of 275.11 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile.

Molecular Properties

Compound Name3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile
PubChem CID167329027
Molecular FormulaC12H7BrN2O
Molecular Weight275.11 g/mol
Exact Mass273.97
IUPAC Name3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile
SMILESN#Cc1cc(Br)c(O)c(-c2cccnc2)c1
InChIInChI=1S/C12H7BrN2O/c13-11-5-8(6-14)4-10(12(11)16)9-2-1-3-15-7-9/h1-5,7,16H
InChIKeyWJGOFRBINCQGFV-UHFFFAOYSA-N
XLogP3.09
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile
CID 167329094
5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile
CID 167329103
3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile
CID 167328994
3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile
CID 167329088
3-fluoro-5-pyridin-3-ylbenzonitrile
CID 46315568
3-bromo-5-(4-ethenylphenyl)-4-hydroxybenzonitrile
CID 167329082
3,4-dimethoxy-5-pyridin-3-ylbenzonitrile
CID 39231339
3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile
CID 167329048
3,5-dipyridin-3-ylpyridine-4-carbonitrile
CID 46316354
3-fluoro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 67026212
2,5-dipyridin-3-ylbenzonitrile
CID 46316425
4-(2-hydroxy-3-pyridin-3-ylnaphthalen-1-yl)sulfinylbenzonitrile
CID 118720478

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile?
The IUPAC name of 3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile (CID 167329027) is 3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile.
What is the SMILES notation for 3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile?
The canonical SMILES for 3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile is N#Cc1cc(Br)c(O)c(-c2cccnc2)c1.
What is the InChIKey of 3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile?
The InChIKey is WJGOFRBINCQGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O/c13-11-5-8(6-14)4-10(12(11)16)9-2-1-3-15-7-9/h1-5,7,16H.
What are the key properties of 3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile?
3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile has a molecular weight of 275.11 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile is sourced from PubChem (CID 167329027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).