(2S)-3-methyl-2-(2-oxoethyl)butanenitrile

C7H11NO — CID 98040671

IUPAC(2S)-3-methyl-2-(2-oxoethyl)butanenitrile
SMILESCC(C)[C@@H](C#N)CC=O
InChIInChI=1S/C7H11NO/c1-6(2)7(5-8)3-4-9/h4,6-7H,3H2,1-2H3/t7-/m1/s1
InChIKeyDXLNPIGCIOXVPB-SSDOTTSWSA-N
MW125.17 g/mol
LogP1.37
Rot. Bonds3

About (2S)-3-methyl-2-(2-oxoethyl)butanenitrile

(2S)-3-methyl-2-(2-oxoethyl)butanenitrile (PubChem CID 98040671) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2-oxoethyl)butanenitrile.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2-oxoethyl)butanenitrile
PubChem CID98040671
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(2S)-3-methyl-2-(2-oxoethyl)butanenitrile
SMILESCC(C)[C@@H](C#N)CC=O
InChIInChI=1S/C7H11NO/c1-6(2)7(5-8)3-4-9/h4,6-7H,3H2,1-2H3/t7-/m1/s1
InChIKeyDXLNPIGCIOXVPB-SSDOTTSWSA-N
XLogP1.37
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-3-methyl-2-(2-oxoethyl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Formyl-4-methylvaleronitrile
CID 80231
2-Formyl-4-methylpentanenitrile
CID 61647518
2,2-Dimethyl-5-oxopentanenitrile
CID 81761428
2-Ethyl-2-methyl-4-oxobutanenitrile
CID 130024635
4-Formyloctanenitrile
CID 85686834
2-Isopropyl-4-cyanobutyraldehyde
CID 11029913
3-Oxo-propylmalononitrile
CID 124114955
5-Fluoro-2-formylpentanenitrile
CID 22281457
2-Ethyl-5-oxopentanenitrile
CID 88797008
(4R)-4-formylhexanenitrile
CID 134862093
cis-(1S,2R)-2-ethyl-2-formylcyclopropane-1-carbonitrile
CID 13514343
trans-(1R,2R)-2-ethyl-2-formylcyclopropane-1-carbonitrile
CID 13514344

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(2-oxoethyl)butanenitrile?
The IUPAC name of (2S)-3-methyl-2-(2-oxoethyl)butanenitrile (CID 98040671) is (2S)-3-methyl-2-(2-oxoethyl)butanenitrile.
What is the SMILES notation for (2S)-3-methyl-2-(2-oxoethyl)butanenitrile?
The canonical SMILES for (2S)-3-methyl-2-(2-oxoethyl)butanenitrile is CC(C)[C@@H](C#N)CC=O.
What is the InChIKey of (2S)-3-methyl-2-(2-oxoethyl)butanenitrile?
The InChIKey is DXLNPIGCIOXVPB-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H11NO/c1-6(2)7(5-8)3-4-9/h4,6-7H,3H2,1-2H3/t7-/m1/s1.
What are the key properties of (2S)-3-methyl-2-(2-oxoethyl)butanenitrile?
(2S)-3-methyl-2-(2-oxoethyl)butanenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(2-oxoethyl)butanenitrile is sourced from PubChem (CID 98040671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).