5-oxidopyrrolo[2,3-c]pyrrol-5-ium

C6H4N2O — CID 141231311

IUPAC5-oxidopyrrolo[2,3-c]pyrrol-5-ium
SMILES[O-][N+]1=CC2=NC=CC2=C1
InChIInChI=1S/C6H4N2O/c9-8-3-5-1-2-7-6(5)4-8/h1-4H
InChIKeyGWOCERXRCITGPI-UHFFFAOYSA-N
MW120.11 g/mol
LogP0.43
Rot. Bonds

About 5-oxidopyrrolo[2,3-c]pyrrol-5-ium

5-oxidopyrrolo[2,3-c]pyrrol-5-ium (PubChem CID 141231311) has the molecular formula C6H4N2O and a molecular weight of 120.11 g/mol. Its IUPAC name is 5-oxidopyrrolo[2,3-c]pyrrol-5-ium.

Molecular Properties

Compound Name5-oxidopyrrolo[2,3-c]pyrrol-5-ium
PubChem CID141231311
Molecular FormulaC6H4N2O
Molecular Weight120.11 g/mol
Exact Mass120.03
IUPAC Name5-oxidopyrrolo[2,3-c]pyrrol-5-ium
SMILES[O-][N+]1=CC2=NC=CC2=C1
InChIInChI=1S/C6H4N2O/c9-8-3-5-1-2-7-6(5)4-8/h1-4H
InChIKeyGWOCERXRCITGPI-UHFFFAOYSA-N
XLogP0.43
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.11
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxidopyrrolo[2,3-c]pyrrol-5-ium?
The IUPAC name of 5-oxidopyrrolo[2,3-c]pyrrol-5-ium (CID 141231311) is 5-oxidopyrrolo[2,3-c]pyrrol-5-ium.
What is the SMILES notation for 5-oxidopyrrolo[2,3-c]pyrrol-5-ium?
The canonical SMILES for 5-oxidopyrrolo[2,3-c]pyrrol-5-ium is [O-][N+]1=CC2=NC=CC2=C1.
What is the InChIKey of 5-oxidopyrrolo[2,3-c]pyrrol-5-ium?
The InChIKey is GWOCERXRCITGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O/c9-8-3-5-1-2-7-6(5)4-8/h1-4H.
What are the key properties of 5-oxidopyrrolo[2,3-c]pyrrol-5-ium?
5-oxidopyrrolo[2,3-c]pyrrol-5-ium has a molecular weight of 120.11 g/mol, XLogP of 0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxidopyrrolo[2,3-c]pyrrol-5-ium is sourced from PubChem (CID 141231311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).