1-hydroxypyrrole-3-carbaldehyde

C5H5NO2 — CID 88842582

IUPAC1-hydroxypyrrole-3-carbaldehyde
SMILESO=Cc1ccn(O)c1
InChIInChI=1S/C5H5NO2/c7-4-5-1-2-6(8)3-5/h1-4,8H
InChIKeyHLFSPGSIBCUZBB-UHFFFAOYSA-N
MW111.10 g/mol
LogP0.54
Rot. Bonds1

About 1-hydroxypyrrole-3-carbaldehyde

1-hydroxypyrrole-3-carbaldehyde (PubChem CID 88842582) has the molecular formula C5H5NO2 and a molecular weight of 111.10 g/mol. Its IUPAC name is 1-hydroxypyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-hydroxypyrrole-3-carbaldehyde
PubChem CID88842582
Molecular FormulaC5H5NO2
Molecular Weight111.10 g/mol
Exact Mass111.03
IUPAC Name1-hydroxypyrrole-3-carbaldehyde
SMILESO=Cc1ccn(O)c1
InChIInChI=1S/C5H5NO2/c7-4-5-1-2-6(8)3-5/h1-4,8H
InChIKeyHLFSPGSIBCUZBB-UHFFFAOYSA-N
XLogP0.54
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypyrrole-3-carbaldehyde?
The IUPAC name of 1-hydroxypyrrole-3-carbaldehyde (CID 88842582) is 1-hydroxypyrrole-3-carbaldehyde.
What is the SMILES notation for 1-hydroxypyrrole-3-carbaldehyde?
The canonical SMILES for 1-hydroxypyrrole-3-carbaldehyde is O=Cc1ccn(O)c1.
What is the InChIKey of 1-hydroxypyrrole-3-carbaldehyde?
The InChIKey is HLFSPGSIBCUZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2/c7-4-5-1-2-6(8)3-5/h1-4,8H.
What are the key properties of 1-hydroxypyrrole-3-carbaldehyde?
1-hydroxypyrrole-3-carbaldehyde has a molecular weight of 111.10 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypyrrole-3-carbaldehyde is sourced from PubChem (CID 88842582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).