methyl 2-(cyanomethyl)butanoate

C7H11NO2 — CID 15312095

IUPACmethyl 2-(cyanomethyl)butanoate
SMILESCCC(CC#N)C(=O)OC
InChIInChI=1S/C7H11NO2/c1-3-6(4-5-8)7(9)10-2/h6H,3-4H2,1-2H3
InChIKeySAWIETIIGXNKKO-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.10
Rot. Bonds3

About methyl 2-(cyanomethyl)butanoate

methyl 2-(cyanomethyl)butanoate (PubChem CID 15312095) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is methyl 2-(cyanomethyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(cyanomethyl)butanoate
PubChem CID15312095
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Namemethyl 2-(cyanomethyl)butanoate
SMILESCCC(CC#N)C(=O)OC
InChIInChI=1S/C7H11NO2/c1-3-6(4-5-8)7(9)10-2/h6H,3-4H2,1-2H3
InChIKeySAWIETIIGXNKKO-UHFFFAOYSA-N
XLogP1.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-(cyanomethyl)butanoate 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

methyl 2-(aminomethyl)-3-cyanopropanoate
CID 158944496
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride
CID 24775134
methyl 3-cyano-2-methoxypropanoate
CID 558532
3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile
CID 116502465
methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate
CID 43452264
methyl 5-ethyl-2-hydroxy-4-oxoheptanoate
CID 19688722
dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261
methyl 4-chloro-2-ethyl-4-oxobutanoate
CID 21338185
3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile
CID 174020186
methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate
CID 141221239
trimethyl hexane-1,2,4-tricarboxylate
CID 58784992

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyanomethyl)butanoate?
The IUPAC name of methyl 2-(cyanomethyl)butanoate (CID 15312095) is methyl 2-(cyanomethyl)butanoate.
What is the SMILES notation for methyl 2-(cyanomethyl)butanoate?
The canonical SMILES for methyl 2-(cyanomethyl)butanoate is CCC(CC#N)C(=O)OC.
What is the InChIKey of methyl 2-(cyanomethyl)butanoate?
The InChIKey is SAWIETIIGXNKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-6(4-5-8)7(9)10-2/h6H,3-4H2,1-2H3.
What are the key properties of methyl 2-(cyanomethyl)butanoate?
methyl 2-(cyanomethyl)butanoate has a molecular weight of 141.17 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyanomethyl)butanoate is sourced from PubChem (CID 15312095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).