2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid

C13H13N3O3 — CID 103999972

IUPAC2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESN#CCNC(=O)CN1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C13H13N3O3/c14-3-4-15-12(17)8-16-6-10-2-1-9(13(18)19)5-11(10)7-16/h1-2,5H,4,6-8H2,(H,15,17)(H,18,19)
InChIKeyFOVFKWVOYIGTKR-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.34
Rot. Bonds4

About 2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid

2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103999972) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103999972
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESN#CCNC(=O)CN1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C13H13N3O3/c14-3-4-15-12(17)8-16-6-10-2-1-9(13(18)19)5-11(10)7-16/h1-2,5H,4,6-8H2,(H,15,17)(H,18,19)
InChIKeyFOVFKWVOYIGTKR-UHFFFAOYSA-N
XLogP0.34
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic 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 2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 103999972) is 2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid is N#CCNC(=O)CN1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is FOVFKWVOYIGTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-3-4-15-12(17)8-16-6-10-2-1-9(13(18)19)5-11(10)7-16/h1-2,5H,4,6-8H2,(H,15,17)(H,18,19).
What are the key properties of 2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid?
2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103999972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).