2-hydroxy-4-nitro-1H-pyrrole-3-carbaldehyde

C5H4N2O4 — CID 135968012

IUPAC2-hydroxy-4-nitro-1H-pyrrole-3-carbaldehyde
SMILESO=Cc1c([N+](=O)[O-])c[nH]c1O
InChIInChI=1S/C5H4N2O4/c8-2-3-4(7(10)11)1-6-5(3)9/h1-2,6,9H
InChIKeyVLSRACHEBBHOIX-UHFFFAOYSA-N
MW156.10 g/mol
LogP0.44
Rot. Bonds2

About 2-hydroxy-4-nitro-1H-pyrrole-3-carbaldehyde

2-hydroxy-4-nitro-1H-pyrrole-3-carbaldehyde (PubChem CID 135968012) has the molecular formula C5H4N2O4 and a molecular weight of 156.10 g/mol. Its IUPAC name is 2-hydroxy-4-nitro-1H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2-hydroxy-4-nitro-1H-pyrrole-3-carbaldehyde
PubChem CID135968012
Molecular FormulaC5H4N2O4
Molecular Weight156.10 g/mol
Exact Mass156.02
IUPAC Name2-hydroxy-4-nitro-1H-pyrrole-3-carbaldehyde
SMILESO=Cc1c([N+](=O)[O-])c[nH]c1O
InChIInChI=1S/C5H4N2O4/c8-2-3-4(7(10)11)1-6-5(3)9/h1-2,6,9H
InChIKeyVLSRACHEBBHOIX-UHFFFAOYSA-N
XLogP0.44
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.10
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-hydroxy-4-nitro-1H-pyrrole-3-carbaldehyde?
The IUPAC name of 2-hydroxy-4-nitro-1H-pyrrole-3-carbaldehyde (CID 135968012) is 2-hydroxy-4-nitro-1H-pyrrole-3-carbaldehyde.
What is the SMILES notation for 2-hydroxy-4-nitro-1H-pyrrole-3-carbaldehyde?
The canonical SMILES for 2-hydroxy-4-nitro-1H-pyrrole-3-carbaldehyde is O=Cc1c([N+](=O)[O-])c[nH]c1O.
What is the InChIKey of 2-hydroxy-4-nitro-1H-pyrrole-3-carbaldehyde?
The InChIKey is VLSRACHEBBHOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4/c8-2-3-4(7(10)11)1-6-5(3)9/h1-2,6,9H.
What are the key properties of 2-hydroxy-4-nitro-1H-pyrrole-3-carbaldehyde?
2-hydroxy-4-nitro-1H-pyrrole-3-carbaldehyde has a molecular weight of 156.10 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-nitro-1H-pyrrole-3-carbaldehyde is sourced from PubChem (CID 135968012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).