2-nitro-2,5-dihydro-1H-pyrrole

C4H6N2O2 — CID 123517851

IUPAC2-nitro-2,5-dihydro-1H-pyrrole
SMILESO=[N+]([O-])C1C=CCN1
InChIInChI=1S/C4H6N2O2/c7-6(8)4-2-1-3-5-4/h1-2,4-5H,3H2
InChIKeyTZIVCRSGPOCMCX-UHFFFAOYSA-N
MW114.10 g/mol
LogP-0.25
Rot. Bonds1

About 2-nitro-2,5-dihydro-1H-pyrrole

2-nitro-2,5-dihydro-1H-pyrrole (PubChem CID 123517851) has the molecular formula C4H6N2O2 and a molecular weight of 114.10 g/mol. Its IUPAC name is 2-nitro-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Name2-nitro-2,5-dihydro-1H-pyrrole
PubChem CID123517851
Molecular FormulaC4H6N2O2
Molecular Weight114.10 g/mol
Exact Mass114.04
IUPAC Name2-nitro-2,5-dihydro-1H-pyrrole
SMILESO=[N+]([O-])C1C=CCN1
InChIInChI=1S/C4H6N2O2/c7-6(8)4-2-1-3-5-4/h1-2,4-5H,3H2
InChIKeyTZIVCRSGPOCMCX-UHFFFAOYSA-N
XLogP-0.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-2,5-dihydro-1H-pyrrole?
The IUPAC name of 2-nitro-2,5-dihydro-1H-pyrrole (CID 123517851) is 2-nitro-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for 2-nitro-2,5-dihydro-1H-pyrrole?
The canonical SMILES for 2-nitro-2,5-dihydro-1H-pyrrole is O=[N+]([O-])C1C=CCN1.
What is the InChIKey of 2-nitro-2,5-dihydro-1H-pyrrole?
The InChIKey is TZIVCRSGPOCMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2/c7-6(8)4-2-1-3-5-4/h1-2,4-5H,3H2.
What are the key properties of 2-nitro-2,5-dihydro-1H-pyrrole?
2-nitro-2,5-dihydro-1H-pyrrole has a molecular weight of 114.10 g/mol, XLogP of -0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 123517851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).