4-cyano-2-methylbutanoic acid

C6H9NO2 — CID 18941571

IUPAC4-cyano-2-methylbutanoic acid
SMILESCC(CCC#N)C(=O)O
InChIInChI=1S/C6H9NO2/c1-5(6(8)9)3-2-4-7/h5H,2-3H2,1H3,(H,8,9)
InChIKeyREJFSMLCTZUOJC-UHFFFAOYSA-N
MW127.14 g/mol
LogP1.01
Rot. Bonds3

About 4-cyano-2-methylbutanoic acid

4-cyano-2-methylbutanoic acid (PubChem CID 18941571) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 4-cyano-2-methylbutanoic acid.

Molecular Properties

Compound Name4-cyano-2-methylbutanoic acid
PubChem CID18941571
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name4-cyano-2-methylbutanoic acid
SMILESCC(CCC#N)C(=O)O
InChIInChI=1S/C6H9NO2/c1-5(6(8)9)3-2-4-7/h5H,2-3H2,1H3,(H,8,9)
InChIKeyREJFSMLCTZUOJC-UHFFFAOYSA-N
XLogP1.01
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

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Related Compounds

2-Cyano-3-methylbutanoic acid
CID 255338
4-Cyano-4-methylbutanoic acid
CID 9898827
2-Cyano-4-methylpentanoic acid
CID 255342
2-Cyanopentanoic acid
CID 255339
4-Cyano-2,2-dimethylbutanoic acid
CID 245628
3-Cyano-2-methylpropanoic acid
CID 10942384
2-Cyano-2-cyclopropylacetic acid
CID 18475310
4-Cyano-4,4-dimethylbutanoic acid
CID 18737279
rac-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid
CID 54069063
rel-(1R,2R)-2-Cyanocyclopropanecarboxylic acid
CID 68820990
1-Cyano-2-methylcyclopropane-1-carboxylic acid
CID 77611790
1-Cyano-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88978883

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methylbutanoic acid?
The IUPAC name of 4-cyano-2-methylbutanoic acid (CID 18941571) is 4-cyano-2-methylbutanoic acid.
What is the SMILES notation for 4-cyano-2-methylbutanoic acid?
The canonical SMILES for 4-cyano-2-methylbutanoic acid is CC(CCC#N)C(=O)O.
What is the InChIKey of 4-cyano-2-methylbutanoic acid?
The InChIKey is REJFSMLCTZUOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5(6(8)9)3-2-4-7/h5H,2-3H2,1H3,(H,8,9).
What are the key properties of 4-cyano-2-methylbutanoic acid?
4-cyano-2-methylbutanoic acid has a molecular weight of 127.14 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methylbutanoic acid is sourced from PubChem (CID 18941571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).