2-bromo-3-oxopropanenitrile

C3H2BrNO — CID 70700859

IUPAC2-bromo-3-oxopropanenitrile
SMILESN#CC(Br)C=O
InChIInChI=1S/C3H2BrNO/c4-3(1-5)2-6/h2-3H
InChIKeyYXROUQNOBVPIKD-UHFFFAOYSA-N
MW147.96 g/mol
LogP0.47
Rot. Bonds1

About 2-bromo-3-oxopropanenitrile

2-bromo-3-oxopropanenitrile (PubChem CID 70700859) has the molecular formula C3H2BrNO and a molecular weight of 147.96 g/mol. Its IUPAC name is 2-bromo-3-oxopropanenitrile.

Molecular Properties

Compound Name2-bromo-3-oxopropanenitrile
PubChem CID70700859
Molecular FormulaC3H2BrNO
Molecular Weight147.96 g/mol
Exact Mass146.93
IUPAC Name2-bromo-3-oxopropanenitrile
SMILESN#CC(Br)C=O
InChIInChI=1S/C3H2BrNO/c4-3(1-5)2-6/h2-3H
InChIKeyYXROUQNOBVPIKD-UHFFFAOYSA-N
XLogP0.47
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.96
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-oxopropanenitrile?
The IUPAC name of 2-bromo-3-oxopropanenitrile (CID 70700859) is 2-bromo-3-oxopropanenitrile.
What is the SMILES notation for 2-bromo-3-oxopropanenitrile?
The canonical SMILES for 2-bromo-3-oxopropanenitrile is N#CC(Br)C=O.
What is the InChIKey of 2-bromo-3-oxopropanenitrile?
The InChIKey is YXROUQNOBVPIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrNO/c4-3(1-5)2-6/h2-3H.
What are the key properties of 2-bromo-3-oxopropanenitrile?
2-bromo-3-oxopropanenitrile has a molecular weight of 147.96 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-oxopropanenitrile is sourced from PubChem (CID 70700859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).