3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile

C15H12BrNO3 — CID 167329088

IUPAC3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile
SMILESCOc1cc(OC)cc(-c2cc(C#N)cc(Br)c2O)c1
InChIInChI=1S/C15H12BrNO3/c1-19-11-5-10(6-12(7-11)20-2)13-3-9(8-17)4-14(16)15(13)18/h3-7,18H,1-2H3
InChIKeyYCOYRLBHQSLTDN-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.71
Rot. Bonds3

About 3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile

3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile (PubChem CID 167329088) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile
PubChem CID167329088
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile
SMILESCOc1cc(OC)cc(-c2cc(C#N)cc(Br)c2O)c1
InChIInChI=1S/C15H12BrNO3/c1-19-11-5-10(6-12(7-11)20-2)13-3-9(8-17)4-14(16)15(13)18/h3-7,18H,1-2H3
InChIKeyYCOYRLBHQSLTDN-UHFFFAOYSA-N
XLogP3.71
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile
CID 167329125
3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile
CID 167328994
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-ethenylphenyl)-4-hydroxybenzonitrile
CID 167329082
3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile
CID 167329027
3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile
CID 167329048
3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile
CID 167329011
3-bromo-5-tert-butyl-4-hydroxybenzonitrile
CID 21018
3-(2-fluorophenyl)-5-methoxybenzonitrile
CID 172989949
3-bromo-5-(4-methoxyphenyl)benzonitrile
CID 162396130
3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
CID 103577964

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile (CID 167329088) is 3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile is COc1cc(OC)cc(-c2cc(C#N)cc(Br)c2O)c1.
What is the InChIKey of 3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile?
The InChIKey is YCOYRLBHQSLTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-19-11-5-10(6-12(7-11)20-2)13-3-9(8-17)4-14(16)15(13)18/h3-7,18H,1-2H3.
What are the key properties of 3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile?
3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile has a molecular weight of 334.17 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile is sourced from PubChem (CID 167329088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).