3-nitro-1H-pyrrole-2,5-diol

C4H4N2O4 — CID 54364767

IUPAC3-nitro-1H-pyrrole-2,5-diol
SMILESO=[N+]([O-])c1cc(O)[nH]c1O
InChIInChI=1S/C4H4N2O4/c7-3-1-2(6(9)10)4(8)5-3/h1,5,7-8H
InChIKeyUOZXMLDZRQFKNE-UHFFFAOYSA-N
MW144.09 g/mol
LogP0.33
Rot. Bonds1

About 3-nitro-1H-pyrrole-2,5-diol

3-nitro-1H-pyrrole-2,5-diol (PubChem CID 54364767) has the molecular formula C4H4N2O4 and a molecular weight of 144.09 g/mol. Its IUPAC name is 3-nitro-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-nitro-1H-pyrrole-2,5-diol
PubChem CID54364767
Molecular FormulaC4H4N2O4
Molecular Weight144.09 g/mol
Exact Mass144.02
IUPAC Name3-nitro-1H-pyrrole-2,5-diol
SMILESO=[N+]([O-])c1cc(O)[nH]c1O
InChIInChI=1S/C4H4N2O4/c7-3-1-2(6(9)10)4(8)5-3/h1,5,7-8H
InChIKeyUOZXMLDZRQFKNE-UHFFFAOYSA-N
XLogP0.33
TPSA99.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.09
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-nitro-1H-pyrrole-2,5-diol?
The IUPAC name of 3-nitro-1H-pyrrole-2,5-diol (CID 54364767) is 3-nitro-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-nitro-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-nitro-1H-pyrrole-2,5-diol is O=[N+]([O-])c1cc(O)[nH]c1O.
What is the InChIKey of 3-nitro-1H-pyrrole-2,5-diol?
The InChIKey is UOZXMLDZRQFKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O4/c7-3-1-2(6(9)10)4(8)5-3/h1,5,7-8H.
What are the key properties of 3-nitro-1H-pyrrole-2,5-diol?
3-nitro-1H-pyrrole-2,5-diol has a molecular weight of 144.09 g/mol, XLogP of 0.33, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1H-pyrrole-2,5-diol is sourced from PubChem (CID 54364767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).