3-(hydroxymethyl)benzonitrile

C8H7NO — CID 2734677

IUPAC3-(hydroxymethyl)benzonitrile
SMILESN#Cc1cccc(CO)c1
InChIInChI=1S/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2
InChIKeyPCOFIIVWHXIDGT-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.05
Rot. Bonds1

About 3-(hydroxymethyl)benzonitrile

3-(hydroxymethyl)benzonitrile (PubChem CID 2734677) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 3-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name3-(hydroxymethyl)benzonitrile
PubChem CID2734677
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name3-(hydroxymethyl)benzonitrile
SMILESN#Cc1cccc(CO)c1
InChIInChI=1S/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2
InChIKeyPCOFIIVWHXIDGT-UHFFFAOYSA-N
XLogP1.05
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)benzonitrile?
The IUPAC name of 3-(hydroxymethyl)benzonitrile (CID 2734677) is 3-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 3-(hydroxymethyl)benzonitrile?
The canonical SMILES for 3-(hydroxymethyl)benzonitrile is N#Cc1cccc(CO)c1.
What is the InChIKey of 3-(hydroxymethyl)benzonitrile?
The InChIKey is PCOFIIVWHXIDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2.
What are the key properties of 3-(hydroxymethyl)benzonitrile?
3-(hydroxymethyl)benzonitrile has a molecular weight of 133.15 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 2734677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).