3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile

C15H12BrNO2 — CID 167329125

IUPAC3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile
SMILESCOCc1ccc(-c2cc(C#N)cc(Br)c2O)cc1
InChIInChI=1S/C15H12BrNO2/c1-19-9-10-2-4-12(5-3-10)13-6-11(8-17)7-14(16)15(13)18/h2-7,18H,9H2,1H3
InChIKeyWAXQAFPTIOOKFM-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.84
Rot. Bonds3

About 3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile

3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile (PubChem CID 167329125) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile
PubChem CID167329125
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile
SMILESCOCc1ccc(-c2cc(C#N)cc(Br)c2O)cc1
InChIInChI=1S/C15H12BrNO2/c1-19-9-10-2-4-12(5-3-10)13-6-11(8-17)7-14(16)15(13)18/h2-7,18H,9H2,1H3
InChIKeyWAXQAFPTIOOKFM-UHFFFAOYSA-N
XLogP3.84
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile
CID 167328994
3-bromo-5-(3,5-dimethoxyphenyl)-4-hydroxybenzonitrile
CID 167329088
3-bromo-5-(4-ethenylphenyl)-4-hydroxybenzonitrile
CID 167329082
3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile
CID 167329094
3-bromo-4-hydroxy-5-pyridin-3-ylbenzonitrile
CID 167329027
3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile
CID 167329048
5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile
CID 167329103
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415836
3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile
CID 167329011
3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile
CID 82804116
ethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile
CID 153404183
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile?
The IUPAC name of 3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile (CID 167329125) is 3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile?
The canonical SMILES for 3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile is COCc1ccc(-c2cc(C#N)cc(Br)c2O)cc1.
What is the InChIKey of 3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile?
The InChIKey is WAXQAFPTIOOKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c1-19-9-10-2-4-12(5-3-10)13-6-11(8-17)7-14(16)15(13)18/h2-7,18H,9H2,1H3.
What are the key properties of 3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile?
3-bromo-4-hydroxy-5-[4-(methoxymethyl)phenyl]benzonitrile has a molecular weight of 318.17 g/mol, XLogP of 3.84, 3 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-[4-(methoxymethyl)phenyl]benzonitrile is sourced from PubChem (CID 167329125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).