3-cyano-2,3-dihydro-1H-pyrrole-5-carboxylic acid

C6H6N2O2 — CID 89250955

IUPAC3-cyano-2,3-dihydro-1H-pyrrole-5-carboxylic acid
SMILESN#CC1C=C(C(=O)O)NC1
InChIInChI=1S/C6H6N2O2/c7-2-4-1-5(6(9)10)8-3-4/h1,4,8H,3H2,(H,9,10)
InChIKeyQICSGNGQVPTNTJ-UHFFFAOYSA-N
MW138.13 g/mol
LogP-0.30
Rot. Bonds1

About 3-cyano-2,3-dihydro-1H-pyrrole-5-carboxylic acid

3-cyano-2,3-dihydro-1H-pyrrole-5-carboxylic acid (PubChem CID 89250955) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 3-cyano-2,3-dihydro-1H-pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name3-cyano-2,3-dihydro-1H-pyrrole-5-carboxylic acid
PubChem CID89250955
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name3-cyano-2,3-dihydro-1H-pyrrole-5-carboxylic acid
SMILESN#CC1C=C(C(=O)O)NC1
InChIInChI=1S/C6H6N2O2/c7-2-4-1-5(6(9)10)8-3-4/h1,4,8H,3H2,(H,9,10)
InChIKeyQICSGNGQVPTNTJ-UHFFFAOYSA-N
XLogP-0.30
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-cyano-2,3-dihydro-1H-pyrrole-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 3-cyano-2,3-dihydro-1H-pyrrole-5-carboxylic acid?
The IUPAC name of 3-cyano-2,3-dihydro-1H-pyrrole-5-carboxylic acid (CID 89250955) is 3-cyano-2,3-dihydro-1H-pyrrole-5-carboxylic acid.
What is the SMILES notation for 3-cyano-2,3-dihydro-1H-pyrrole-5-carboxylic acid?
The canonical SMILES for 3-cyano-2,3-dihydro-1H-pyrrole-5-carboxylic acid is N#CC1C=C(C(=O)O)NC1.
What is the InChIKey of 3-cyano-2,3-dihydro-1H-pyrrole-5-carboxylic acid?
The InChIKey is QICSGNGQVPTNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c7-2-4-1-5(6(9)10)8-3-4/h1,4,8H,3H2,(H,9,10).
What are the key properties of 3-cyano-2,3-dihydro-1H-pyrrole-5-carboxylic acid?
3-cyano-2,3-dihydro-1H-pyrrole-5-carboxylic acid has a molecular weight of 138.13 g/mol, XLogP of -0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2,3-dihydro-1H-pyrrole-5-carboxylic acid is sourced from PubChem (CID 89250955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).