3,3-dicyanopropanoic acid

C5H4N2O2 — CID 22288491

IUPAC3,3-dicyanopropanoic acid
SMILESN#CC(C#N)CC(=O)O
InChIInChI=1S/C5H4N2O2/c6-2-4(3-7)1-5(8)9/h4H,1H2,(H,8,9)
InChIKeyFTMIYDLTXCXQPP-UHFFFAOYSA-N
MW124.10 g/mol
LogP0.12
Rot. Bonds2

About 3,3-dicyanopropanoic acid

3,3-dicyanopropanoic acid (PubChem CID 22288491) has the molecular formula C5H4N2O2 and a molecular weight of 124.10 g/mol. Its IUPAC name is 3,3-dicyanopropanoic acid.

Molecular Properties

Compound Name3,3-dicyanopropanoic acid
PubChem CID22288491
Molecular FormulaC5H4N2O2
Molecular Weight124.10 g/mol
Exact Mass124.03
IUPAC Name3,3-dicyanopropanoic acid
SMILESN#CC(C#N)CC(=O)O
InChIInChI=1S/C5H4N2O2/c6-2-4(3-7)1-5(8)9/h4H,1H2,(H,8,9)
InChIKeyFTMIYDLTXCXQPP-UHFFFAOYSA-N
XLogP0.12
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.10
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azane;3-cyanopentanedioic acid
CID 175179409
(2R,3S)-2-amino-3-cyanopentanedioic acid
CID 162885810
3-(1-cyanoethylsulfanyl)butanoic acid
CID 66137163
2-cyanobutanedioic acid;prop-1-ene
CID 87687886
potassium;4-cyano-3-hydroxybutanoic acid;hydride
CID 173046665
(5R)-3-cyano-5,7-dimethyloctanoic acid
CID 23649086
methyl 4,4-dicyanobutanoate
CID 14027172
(3S)-4-cyano-3-hydroxy-4-methylpentanoic acid
CID 101418719
2-(1-cyano-3-methylbutyl)propanedioic acid
CID 11651328
azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229
butanedioic acid;oxalonitrile
CID 175322559
3-cyano-3-(3,5-dichlorophenyl)propanoic acid
CID 82294018

Frequently Asked Questions

What is the IUPAC name of 3,3-dicyanopropanoic acid?
The IUPAC name of 3,3-dicyanopropanoic acid (CID 22288491) is 3,3-dicyanopropanoic acid.
What is the SMILES notation for 3,3-dicyanopropanoic acid?
The canonical SMILES for 3,3-dicyanopropanoic acid is N#CC(C#N)CC(=O)O.
What is the InChIKey of 3,3-dicyanopropanoic acid?
The InChIKey is FTMIYDLTXCXQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2/c6-2-4(3-7)1-5(8)9/h4H,1H2,(H,8,9).
What are the key properties of 3,3-dicyanopropanoic acid?
3,3-dicyanopropanoic acid has a molecular weight of 124.10 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dicyanopropanoic acid is sourced from PubChem (CID 22288491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).