3-(2-hydroxyethyl)benzonitrile

C9H9NO — CID 14926727

IUPAC3-(2-hydroxyethyl)benzonitrile
SMILESN#Cc1cccc(CCO)c1
InChIInChI=1S/C9H9NO/c10-7-9-3-1-2-8(6-9)4-5-11/h1-3,6,11H,4-5H2
InChIKeySDFBOAJVHGKEAO-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.09
Rot. Bonds2

About 3-(2-hydroxyethyl)benzonitrile

3-(2-hydroxyethyl)benzonitrile (PubChem CID 14926727) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)benzonitrile.

Molecular Properties

Compound Name3-(2-hydroxyethyl)benzonitrile
PubChem CID14926727
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name3-(2-hydroxyethyl)benzonitrile
SMILESN#Cc1cccc(CCO)c1
InChIInChI=1S/C9H9NO/c10-7-9-3-1-2-8(6-9)4-5-11/h1-3,6,11H,4-5H2
InChIKeySDFBOAJVHGKEAO-UHFFFAOYSA-N
XLogP1.09
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(phosphanylmethyl)benzonitrile
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4-(2-hydroxyethyl)benzonitrile
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zinc 3-(bromomethyl)benzonitrile
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4-(3-cyanophenyl)-2-methylidenebutanoic acid
CID 68515092
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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)benzonitrile?
The IUPAC name of 3-(2-hydroxyethyl)benzonitrile (CID 14926727) is 3-(2-hydroxyethyl)benzonitrile.
What is the SMILES notation for 3-(2-hydroxyethyl)benzonitrile?
The canonical SMILES for 3-(2-hydroxyethyl)benzonitrile is N#Cc1cccc(CCO)c1.
What is the InChIKey of 3-(2-hydroxyethyl)benzonitrile?
The InChIKey is SDFBOAJVHGKEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c10-7-9-3-1-2-8(6-9)4-5-11/h1-3,6,11H,4-5H2.
What are the key properties of 3-(2-hydroxyethyl)benzonitrile?
3-(2-hydroxyethyl)benzonitrile has a molecular weight of 147.18 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)benzonitrile is sourced from PubChem (CID 14926727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).