2-hydroxyimino-3-oxopropanenitrile

C3H2N2O2 — CID 19864919

IUPAC2-hydroxyimino-3-oxopropanenitrile
SMILESN#CC(C=O)=NO
InChIInChI=1S/C3H2N2O2/c4-1-3(2-6)5-7/h2,7H
InChIKeyOYPKMAPCRBCLNE-UHFFFAOYSA-N
MW98.06 g/mol
LogP-0.46
Rot. Bonds1

About 2-hydroxyimino-3-oxopropanenitrile

2-hydroxyimino-3-oxopropanenitrile (PubChem CID 19864919) has the molecular formula C3H2N2O2 and a molecular weight of 98.06 g/mol. Its IUPAC name is 2-hydroxyimino-3-oxopropanenitrile.

Molecular Properties

Compound Name2-hydroxyimino-3-oxopropanenitrile
PubChem CID19864919
Molecular FormulaC3H2N2O2
Molecular Weight98.06 g/mol
Exact Mass98.01
IUPAC Name2-hydroxyimino-3-oxopropanenitrile
SMILESN#CC(C=O)=NO
InChIInChI=1S/C3H2N2O2/c4-1-3(2-6)5-7/h2,7H
InChIKeyOYPKMAPCRBCLNE-UHFFFAOYSA-N
XLogP-0.46
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.06
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyimino-3-oxopropanenitrile?
The IUPAC name of 2-hydroxyimino-3-oxopropanenitrile (CID 19864919) is 2-hydroxyimino-3-oxopropanenitrile.
What is the SMILES notation for 2-hydroxyimino-3-oxopropanenitrile?
The canonical SMILES for 2-hydroxyimino-3-oxopropanenitrile is N#CC(C=O)=NO.
What is the InChIKey of 2-hydroxyimino-3-oxopropanenitrile?
The InChIKey is OYPKMAPCRBCLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N2O2/c4-1-3(2-6)5-7/h2,7H.
What are the key properties of 2-hydroxyimino-3-oxopropanenitrile?
2-hydroxyimino-3-oxopropanenitrile has a molecular weight of 98.06 g/mol, XLogP of -0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyimino-3-oxopropanenitrile is sourced from PubChem (CID 19864919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).