2-hydroxy-3-oxopropanenitrile

C3H3NO2 — CID 173038351

IUPAC2-hydroxy-3-oxopropanenitrile
SMILESN#CC(O)C=O
InChIInChI=1S/C3H3NO2/c4-1-3(6)2-5/h2-3,6H
InChIKeyCZURXYAVPNESFN-UHFFFAOYSA-N
MW85.06 g/mol
LogP-0.93
Rot. Bonds1

About 2-hydroxy-3-oxopropanenitrile

2-hydroxy-3-oxopropanenitrile (PubChem CID 173038351) has the molecular formula C3H3NO2 and a molecular weight of 85.06 g/mol. Its IUPAC name is 2-hydroxy-3-oxopropanenitrile.

Molecular Properties

Compound Name2-hydroxy-3-oxopropanenitrile
PubChem CID173038351
Molecular FormulaC3H3NO2
Molecular Weight85.06 g/mol
Exact Mass85.02
IUPAC Name2-hydroxy-3-oxopropanenitrile
SMILESN#CC(O)C=O
InChIInChI=1S/C3H3NO2/c4-1-3(6)2-5/h2-3,6H
InChIKeyCZURXYAVPNESFN-UHFFFAOYSA-N
XLogP-0.93
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.06
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-oxopropanenitrile?
The IUPAC name of 2-hydroxy-3-oxopropanenitrile (CID 173038351) is 2-hydroxy-3-oxopropanenitrile.
What is the SMILES notation for 2-hydroxy-3-oxopropanenitrile?
The canonical SMILES for 2-hydroxy-3-oxopropanenitrile is N#CC(O)C=O.
What is the InChIKey of 2-hydroxy-3-oxopropanenitrile?
The InChIKey is CZURXYAVPNESFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO2/c4-1-3(6)2-5/h2-3,6H.
What are the key properties of 2-hydroxy-3-oxopropanenitrile?
2-hydroxy-3-oxopropanenitrile has a molecular weight of 85.06 g/mol, XLogP of -0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-oxopropanenitrile is sourced from PubChem (CID 173038351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).