3-hydroxy-4-(hydroxymethyl)benzonitrile

C8H7NO2 — CID 18779740

IUPAC3-hydroxy-4-(hydroxymethyl)benzonitrile
SMILESN#Cc1ccc(CO)c(O)c1
InChIInChI=1S/C8H7NO2/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,10-11H,5H2
InChIKeyDTDQSVFCCDJXPM-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.76
Rot. Bonds1

About 3-hydroxy-4-(hydroxymethyl)benzonitrile

3-hydroxy-4-(hydroxymethyl)benzonitrile (PubChem CID 18779740) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 3-hydroxy-4-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name3-hydroxy-4-(hydroxymethyl)benzonitrile
PubChem CID18779740
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name3-hydroxy-4-(hydroxymethyl)benzonitrile
SMILESN#Cc1ccc(CO)c(O)c1
InChIInChI=1S/C8H7NO2/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,10-11H,5H2
InChIKeyDTDQSVFCCDJXPM-UHFFFAOYSA-N
XLogP0.76
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(bromomethyl)-3-hydroxybenzonitrile
CID 91883682
3-ethyl-4-(hydroxymethyl)benzonitrile
CID 24971956
3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 71192142
3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile
CID 162361494
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 69444919
4-amino-3-hydroxybenzonitrile;hydrochloride
CID 57364476
3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile
CID 131537406
3-(1-cyano-3-methylbutan-2-yl)-4-(hydroxymethyl)benzonitrile
CID 58427447
8-hydroxyphenanthrene-3-carbonitrile
CID 141318774
4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481303
4-hydroxy-3-methylsulfanylbenzonitrile
CID 68725198

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(hydroxymethyl)benzonitrile?
The IUPAC name of 3-hydroxy-4-(hydroxymethyl)benzonitrile (CID 18779740) is 3-hydroxy-4-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 3-hydroxy-4-(hydroxymethyl)benzonitrile?
The canonical SMILES for 3-hydroxy-4-(hydroxymethyl)benzonitrile is N#Cc1ccc(CO)c(O)c1.
What is the InChIKey of 3-hydroxy-4-(hydroxymethyl)benzonitrile?
The InChIKey is DTDQSVFCCDJXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,10-11H,5H2.
What are the key properties of 3-hydroxy-4-(hydroxymethyl)benzonitrile?
3-hydroxy-4-(hydroxymethyl)benzonitrile has a molecular weight of 149.15 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 18779740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).