2-methyl-4-oxobutanenitrile

C5H7NO — CID 12794201

IUPAC2-methyl-4-oxobutanenitrile
SMILESCC(C#N)CC=O
InChIInChI=1S/C5H7NO/c1-5(4-6)2-3-7/h3,5H,2H2,1H3
InChIKeyKCPVAVSGLOKLBU-UHFFFAOYSA-N
MW97.12 g/mol
LogP0.74
Rot. Bonds2

About 2-methyl-4-oxobutanenitrile

2-methyl-4-oxobutanenitrile (PubChem CID 12794201) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is 2-methyl-4-oxobutanenitrile.

Molecular Properties

Compound Name2-methyl-4-oxobutanenitrile
PubChem CID12794201
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name2-methyl-4-oxobutanenitrile
SMILESCC(C#N)CC=O
InChIInChI=1S/C5H7NO/c1-5(4-6)2-3-7/h3,5H,2H2,1H3
InChIKeyKCPVAVSGLOKLBU-UHFFFAOYSA-N
XLogP0.74
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxobutanenitrile?
The IUPAC name of 2-methyl-4-oxobutanenitrile (CID 12794201) is 2-methyl-4-oxobutanenitrile.
What is the SMILES notation for 2-methyl-4-oxobutanenitrile?
The canonical SMILES for 2-methyl-4-oxobutanenitrile is CC(C#N)CC=O.
What is the InChIKey of 2-methyl-4-oxobutanenitrile?
The InChIKey is KCPVAVSGLOKLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO/c1-5(4-6)2-3-7/h3,5H,2H2,1H3.
What are the key properties of 2-methyl-4-oxobutanenitrile?
2-methyl-4-oxobutanenitrile has a molecular weight of 97.12 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxobutanenitrile is sourced from PubChem (CID 12794201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).