2-(1-cyanopropan-2-yl)propanedioic acid

C7H9NO4 — CID 118982124

IUPAC2-(1-cyanopropan-2-yl)propanedioic acid
SMILESCC(CC#N)C(C(=O)O)C(=O)O
InChIInChI=1S/C7H9NO4/c1-4(2-3-8)5(6(9)10)7(11)12/h4-5H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyZPVDWRKCZDBTRM-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.32
Rot. Bonds4

About 2-(1-cyanopropan-2-yl)propanedioic acid

2-(1-cyanopropan-2-yl)propanedioic acid (PubChem CID 118982124) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 2-(1-cyanopropan-2-yl)propanedioic acid.

Molecular Properties

Compound Name2-(1-cyanopropan-2-yl)propanedioic acid
PubChem CID118982124
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name2-(1-cyanopropan-2-yl)propanedioic acid
SMILESCC(CC#N)C(C(=O)O)C(=O)O
InChIInChI=1S/C7H9NO4/c1-4(2-3-8)5(6(9)10)7(11)12/h4-5H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyZPVDWRKCZDBTRM-UHFFFAOYSA-N
XLogP0.32
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-butan-2-yl]propanedioic acid
CID 51381327
2-pentan-2-ylpropanedioic acid
CID 11469359
2-(1-cyano-3-methylbutyl)propanedioic acid
CID 11651328
4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498239
(2S)-2-acetyloxy-3-cyanopropanoic acid
CID 148549331
(3R)-4-cyano-2-ethyl-3-hydroxybutanoic acid
CID 87077334
ethyl 2-(cyanomethyl)-3-methylbutanoate
CID 134955615
ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate
CID 174936390
(2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 18655200
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
N-[(2R)-1-cyanopropan-2-yl]acetamide
CID 55299754
cyanamide;2-methylpropanoic acid
CID 172748410

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanopropan-2-yl)propanedioic acid?
The IUPAC name of 2-(1-cyanopropan-2-yl)propanedioic acid (CID 118982124) is 2-(1-cyanopropan-2-yl)propanedioic acid.
What is the SMILES notation for 2-(1-cyanopropan-2-yl)propanedioic acid?
The canonical SMILES for 2-(1-cyanopropan-2-yl)propanedioic acid is CC(CC#N)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-cyanopropan-2-yl)propanedioic acid?
The InChIKey is ZPVDWRKCZDBTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-4(2-3-8)5(6(9)10)7(11)12/h4-5H,2H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(1-cyanopropan-2-yl)propanedioic acid?
2-(1-cyanopropan-2-yl)propanedioic acid has a molecular weight of 171.15 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanopropan-2-yl)propanedioic acid is sourced from PubChem (CID 118982124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).