3-cyano-2-methylpropanoic acid

C5H7NO2 — CID 10942384

IUPAC3-cyano-2-methylpropanoic acid
SMILESCC(CC#N)C(=O)O
InChIInChI=1S/C5H7NO2/c1-4(2-3-6)5(7)8/h4H,2H2,1H3,(H,7,8)
InChIKeyLMEKMWZJKGZZLR-UHFFFAOYSA-N
MW113.12 g/mol
LogP0.62
Rot. Bonds2

About 3-cyano-2-methylpropanoic acid

3-cyano-2-methylpropanoic acid (PubChem CID 10942384) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 3-cyano-2-methylpropanoic acid.

Molecular Properties

Compound Name3-cyano-2-methylpropanoic acid
PubChem CID10942384
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name3-cyano-2-methylpropanoic acid
SMILESCC(CC#N)C(=O)O
InChIInChI=1S/C5H7NO2/c1-4(2-3-6)5(7)8/h4H,2H2,1H3,(H,7,8)
InChIKeyLMEKMWZJKGZZLR-UHFFFAOYSA-N
XLogP0.62
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Cyanocyclopropanecarboxylic acid
CID 2733259
3-Cyanopropanoic acid
CID 263086
2-Cyanopropanoic acid
CID 352855
2-Cyano-3-methylbutanoic acid
CID 255338
4-Cyano-4-methylbutanoic acid
CID 9898827
2-Cyanopentanoic acid
CID 255339
4-Cyano-2-methylbutanoic acid
CID 18941571
3-Cyano-3,3-dimethylpropanoic acid
CID 55299918
2-Cyano-4-methylpentanoic acid
CID 255342
2-Cyano-3,3-dimethylbutanoic acid
CID 11768668
3-Cyano-2,2-dimethylpropanoic acid
CID 22715210
2-Cyanobutanoic acid
CID 255337

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-methylpropanoic acid?
The IUPAC name of 3-cyano-2-methylpropanoic acid (CID 10942384) is 3-cyano-2-methylpropanoic acid.
What is the SMILES notation for 3-cyano-2-methylpropanoic acid?
The canonical SMILES for 3-cyano-2-methylpropanoic acid is CC(CC#N)C(=O)O.
What is the InChIKey of 3-cyano-2-methylpropanoic acid?
The InChIKey is LMEKMWZJKGZZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c1-4(2-3-6)5(7)8/h4H,2H2,1H3,(H,7,8).
What are the key properties of 3-cyano-2-methylpropanoic acid?
3-cyano-2-methylpropanoic acid has a molecular weight of 113.12 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-methylpropanoic acid is sourced from PubChem (CID 10942384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).