3-hydroxy-2-(2-oxoethyl)benzonitrile

C9H7NO2 — CID 174982528

IUPAC3-hydroxy-2-(2-oxoethyl)benzonitrile
SMILESN#Cc1cccc(O)c1CC=O
InChIInChI=1S/C9H7NO2/c10-6-7-2-1-3-9(12)8(7)4-5-11/h1-3,5,12H,4H2
InChIKeyYDHKMWYSUWRAHC-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.01
Rot. Bonds2

About 3-hydroxy-2-(2-oxoethyl)benzonitrile

3-hydroxy-2-(2-oxoethyl)benzonitrile (PubChem CID 174982528) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-hydroxy-2-(2-oxoethyl)benzonitrile.

Molecular Properties

Compound Name3-hydroxy-2-(2-oxoethyl)benzonitrile
PubChem CID174982528
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name3-hydroxy-2-(2-oxoethyl)benzonitrile
SMILESN#Cc1cccc(O)c1CC=O
InChIInChI=1S/C9H7NO2/c10-6-7-2-1-3-9(12)8(7)4-5-11/h1-3,5,12H,4H2
InChIKeyYDHKMWYSUWRAHC-UHFFFAOYSA-N
XLogP1.01
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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2,3-difluoro-4-(2-oxoethyl)benzonitrile
CID 155597384
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-oxoethyl)benzonitrile?
The IUPAC name of 3-hydroxy-2-(2-oxoethyl)benzonitrile (CID 174982528) is 3-hydroxy-2-(2-oxoethyl)benzonitrile.
What is the SMILES notation for 3-hydroxy-2-(2-oxoethyl)benzonitrile?
The canonical SMILES for 3-hydroxy-2-(2-oxoethyl)benzonitrile is N#Cc1cccc(O)c1CC=O.
What is the InChIKey of 3-hydroxy-2-(2-oxoethyl)benzonitrile?
The InChIKey is YDHKMWYSUWRAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c10-6-7-2-1-3-9(12)8(7)4-5-11/h1-3,5,12H,4H2.
What are the key properties of 3-hydroxy-2-(2-oxoethyl)benzonitrile?
3-hydroxy-2-(2-oxoethyl)benzonitrile has a molecular weight of 161.16 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-oxoethyl)benzonitrile is sourced from PubChem (CID 174982528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).