2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate

C5H7NO2 — CID 25202244

IUPAC2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate
SMILESO=C([O-])C1C=CC[NH2+]1
InChIInChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)
InChIKeyOMGHIGVFLOPEHJ-UHFFFAOYSA-N
MW113.12 g/mol
LogP-2.76
Rot. Bonds1

About 2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate

2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate (PubChem CID 25202244) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate.

Molecular Properties

Compound Name2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate
PubChem CID25202244
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate
SMILESO=C([O-])C1C=CC[NH2+]1
InChIInChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)
InChIKeyOMGHIGVFLOPEHJ-UHFFFAOYSA-N
XLogP-2.76
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 5-2.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate 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 2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate?
The IUPAC name of 2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate (CID 25202244) is 2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate.
What is the SMILES notation for 2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate?
The canonical SMILES for 2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate is O=C([O-])C1C=CC[NH2+]1.
What is the InChIKey of 2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate?
The InChIKey is OMGHIGVFLOPEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8).
What are the key properties of 2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate?
2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate has a molecular weight of 113.12 g/mol, XLogP of -2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate is sourced from PubChem (CID 25202244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).