3-cyano-3-methylbutanoic acid

C6H9NO2 — CID 55299918

IUPAC3-cyano-3-methylbutanoic acid
SMILESCC(C)(C#N)CC(=O)O
InChIInChI=1S/C6H9NO2/c1-6(2,4-7)3-5(8)9/h3H2,1-2H3,(H,8,9)
InChIKeyFXIFRFRKBIJVGN-UHFFFAOYSA-N
MW127.14 g/mol
LogP1.01
Rot. Bonds2

About 3-cyano-3-methylbutanoic acid

3-cyano-3-methylbutanoic acid (PubChem CID 55299918) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 3-cyano-3-methylbutanoic acid.

Molecular Properties

Compound Name3-cyano-3-methylbutanoic acid
PubChem CID55299918
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name3-cyano-3-methylbutanoic acid
SMILESCC(C)(C#N)CC(=O)O
InChIInChI=1S/C6H9NO2/c1-6(2,4-7)3-5(8)9/h3H2,1-2H3,(H,8,9)
InChIKeyFXIFRFRKBIJVGN-UHFFFAOYSA-N
XLogP1.01
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-cyano-3-methylbutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-methylbutanoic acid?
The IUPAC name of 3-cyano-3-methylbutanoic acid (CID 55299918) is 3-cyano-3-methylbutanoic acid.
What is the SMILES notation for 3-cyano-3-methylbutanoic acid?
The canonical SMILES for 3-cyano-3-methylbutanoic acid is CC(C)(C#N)CC(=O)O.
What is the InChIKey of 3-cyano-3-methylbutanoic acid?
The InChIKey is FXIFRFRKBIJVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-6(2,4-7)3-5(8)9/h3H2,1-2H3,(H,8,9).
What are the key properties of 3-cyano-3-methylbutanoic acid?
3-cyano-3-methylbutanoic acid has a molecular weight of 127.14 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-methylbutanoic acid is sourced from PubChem (CID 55299918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).