3-nitropyrrolidine

C4H8N2O2 — CID 67693671

IUPAC3-nitropyrrolidine
SMILESO=[N+]([O-])C1CCNC1
InChIInChI=1S/C4H8N2O2/c7-6(8)4-1-2-5-3-4/h4-5H,1-3H2
InChIKeyFQHIXMCEMROCGY-UHFFFAOYSA-N
MW116.12 g/mol
LogP-0.38
Rot. Bonds1

About 3-nitropyrrolidine

3-nitropyrrolidine (PubChem CID 67693671) has the molecular formula C4H8N2O2 and a molecular weight of 116.12 g/mol. Its IUPAC name is 3-nitropyrrolidine.

Molecular Properties

Compound Name3-nitropyrrolidine
PubChem CID67693671
Molecular FormulaC4H8N2O2
Molecular Weight116.12 g/mol
Exact Mass116.06
IUPAC Name3-nitropyrrolidine
SMILESO=[N+]([O-])C1CCNC1
InChIInChI=1S/C4H8N2O2/c7-6(8)4-1-2-5-3-4/h4-5H,1-3H2
InChIKeyFQHIXMCEMROCGY-UHFFFAOYSA-N
XLogP-0.38
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-nitropyrrolidine 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-nitropyrrolidine?
The IUPAC name of 3-nitropyrrolidine (CID 67693671) is 3-nitropyrrolidine.
What is the SMILES notation for 3-nitropyrrolidine?
The canonical SMILES for 3-nitropyrrolidine is O=[N+]([O-])C1CCNC1.
What is the InChIKey of 3-nitropyrrolidine?
The InChIKey is FQHIXMCEMROCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2/c7-6(8)4-1-2-5-3-4/h4-5H,1-3H2.
What are the key properties of 3-nitropyrrolidine?
3-nitropyrrolidine has a molecular weight of 116.12 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitropyrrolidine is sourced from PubChem (CID 67693671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).