1-ethenyl-3-nitropyrrole

C6H6N2O2 — CID 72696543

IUPAC1-ethenyl-3-nitropyrrole
SMILESC=Cn1ccc([N+](=O)[O-])c1
InChIInChI=1S/C6H6N2O2/c1-2-7-4-3-6(5-7)8(9)10/h2-5H,1H2
InChIKeyHBVGNEVOMLQSPH-UHFFFAOYSA-N
MW138.13 g/mol
LogP1.50
Rot. Bonds2

About 1-ethenyl-3-nitropyrrole

1-ethenyl-3-nitropyrrole (PubChem CID 72696543) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 1-ethenyl-3-nitropyrrole.

Molecular Properties

Compound Name1-ethenyl-3-nitropyrrole
PubChem CID72696543
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name1-ethenyl-3-nitropyrrole
SMILESC=Cn1ccc([N+](=O)[O-])c1
InChIInChI=1S/C6H6N2O2/c1-2-7-4-3-6(5-7)8(9)10/h2-5H,1H2
InChIKeyHBVGNEVOMLQSPH-UHFFFAOYSA-N
XLogP1.50
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 51.50
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-nitropyrrole?
The IUPAC name of 1-ethenyl-3-nitropyrrole (CID 72696543) is 1-ethenyl-3-nitropyrrole.
What is the SMILES notation for 1-ethenyl-3-nitropyrrole?
The canonical SMILES for 1-ethenyl-3-nitropyrrole is C=Cn1ccc([N+](=O)[O-])c1.
What is the InChIKey of 1-ethenyl-3-nitropyrrole?
The InChIKey is HBVGNEVOMLQSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c1-2-7-4-3-6(5-7)8(9)10/h2-5H,1H2.
What are the key properties of 1-ethenyl-3-nitropyrrole?
1-ethenyl-3-nitropyrrole has a molecular weight of 138.13 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-nitropyrrole is sourced from PubChem (CID 72696543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).