2-(oxomethyl)butanenitrile

C5H6NO- — CID 102206896

IUPAC2-(oxomethyl)butanenitrile
SMILESCCC(C#N)[C-]=O
InChIInChI=1S/C5H6NO/c1-2-5(3-6)4-7/h5H,2H2,1H3/q-1
InChIKeyXBLHPTACSBDTFC-UHFFFAOYSA-N
MW96.11 g/mol
LogP0.65
Rot. Bonds2

About 2-(oxomethyl)butanenitrile

2-(oxomethyl)butanenitrile (PubChem CID 102206896) has the molecular formula C5H6NO- and a molecular weight of 96.11 g/mol. Its IUPAC name is 2-(oxomethyl)butanenitrile.

Molecular Properties

Compound Name2-(oxomethyl)butanenitrile
PubChem CID102206896
Molecular FormulaC5H6NO-
Molecular Weight96.11 g/mol
Exact Mass96.05
IUPAC Name2-(oxomethyl)butanenitrile
SMILESCCC(C#N)[C-]=O
InChIInChI=1S/C5H6NO/c1-2-5(3-6)4-7/h5H,2H2,1H3/q-1
InChIKeyXBLHPTACSBDTFC-UHFFFAOYSA-N
XLogP0.65
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.11
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyanopropyl(oxo)sulfanium
CID 174531591
(2S)-2-formylbutanenitrile
CID 93296310
2-selanylbutanenitrile
CID 175358380
chloro-dicyano-ethylphosphanium
CID 87318845
sodium 2-methylbutanenitrile
CID 23346888
2-ethylpropane-1,1,3,3-tetracarbonitrile
CID 14615450
2-diethoxyphosphorylbutanenitrile
CID 13179404
2-isocyanatobutanenitrile
CID 82885610
2,4-diethyl-3-hydroxyhexanenitrile
CID 79136880
N-(1-cyano-2-methylbutyl)acetamide
CID 538622
(2R)-2-aminobutanenitrile;sulfuric acid
CID 87509392
2-(2-methylbutylamino)propanenitrile
CID 62692860

Frequently Asked Questions

What is the IUPAC name of 2-(oxomethyl)butanenitrile?
The IUPAC name of 2-(oxomethyl)butanenitrile (CID 102206896) is 2-(oxomethyl)butanenitrile.
What is the SMILES notation for 2-(oxomethyl)butanenitrile?
The canonical SMILES for 2-(oxomethyl)butanenitrile is CCC(C#N)[C-]=O.
What is the InChIKey of 2-(oxomethyl)butanenitrile?
The InChIKey is XBLHPTACSBDTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6NO/c1-2-5(3-6)4-7/h5H,2H2,1H3/q-1.
What are the key properties of 2-(oxomethyl)butanenitrile?
2-(oxomethyl)butanenitrile has a molecular weight of 96.11 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxomethyl)butanenitrile is sourced from PubChem (CID 102206896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).