4-(2-cyanoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylic acid

C10H10N2O7 — CID 175930114

IUPAC4-(2-cyanoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylic acid
SMILESN#CCCC1(C(=O)O)CC(C(=O)O)N(C(=O)O)C1=O
InChIInChI=1S/C10H10N2O7/c11-3-1-2-10(8(16)17)4-5(6(13)14)12(7(10)15)9(18)19/h5H,1-2,4H2,(H,13,14)(H,16,17)(H,18,19)
InChIKeyKJCUKSXKKJMDMZ-UHFFFAOYSA-N
MW270.20 g/mol
LogP-0.28
Rot. Bonds4

About 4-(2-cyanoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylic acid

4-(2-cyanoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylic acid (PubChem CID 175930114) has the molecular formula C10H10N2O7 and a molecular weight of 270.20 g/mol. Its IUPAC name is 4-(2-cyanoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name4-(2-cyanoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylic acid
PubChem CID175930114
Molecular FormulaC10H10N2O7
Molecular Weight270.20 g/mol
Exact Mass270.05
IUPAC Name4-(2-cyanoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylic acid
SMILESN#CCCC1(C(=O)O)CC(C(=O)O)N(C(=O)O)C1=O
InChIInChI=1S/C10H10N2O7/c11-3-1-2-10(8(16)17)4-5(6(13)14)12(7(10)15)9(18)19/h5H,1-2,4H2,(H,13,14)(H,16,17)(H,18,19)
InChIKeyKJCUKSXKKJMDMZ-UHFFFAOYSA-N
XLogP-0.28
TPSA156.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-cyanoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylic 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 4-(2-cyanoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylic acid?
The IUPAC name of 4-(2-cyanoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylic acid (CID 175930114) is 4-(2-cyanoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylic acid.
What is the SMILES notation for 4-(2-cyanoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylic acid?
The canonical SMILES for 4-(2-cyanoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylic acid is N#CCCC1(C(=O)O)CC(C(=O)O)N(C(=O)O)C1=O.
What is the InChIKey of 4-(2-cyanoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylic acid?
The InChIKey is KJCUKSXKKJMDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O7/c11-3-1-2-10(8(16)17)4-5(6(13)14)12(7(10)15)9(18)19/h5H,1-2,4H2,(H,13,14)(H,16,17)(H,18,19).
What are the key properties of 4-(2-cyanoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylic acid?
4-(2-cyanoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylic acid has a molecular weight of 270.20 g/mol, XLogP of -0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylic acid is sourced from PubChem (CID 175930114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).