1H-pyrrole-3-carbaldehyde

C5H5NO — CID 640308

IUPAC1H-pyrrole-3-carbaldehyde
SMILESO=Cc1cc[nH]c1
InChIInChI=1S/C5H5NO/c7-4-5-1-2-6-3-5/h1-4,6H
InChIKeyCHNYVNOFAWYUEG-UHFFFAOYSA-N
MW95.10 g/mol
LogP0.83
Rot. Bonds1

About 1H-pyrrole-3-carbaldehyde

1H-pyrrole-3-carbaldehyde (PubChem CID 640308) has the molecular formula C5H5NO and a molecular weight of 95.10 g/mol. Its IUPAC name is 1H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1H-pyrrole-3-carbaldehyde
PubChem CID640308
Molecular FormulaC5H5NO
Molecular Weight95.10 g/mol
Exact Mass95.04
IUPAC Name1H-pyrrole-3-carbaldehyde
SMILESO=Cc1cc[nH]c1
InChIInChI=1S/C5H5NO/c7-4-5-1-2-6-3-5/h1-4,6H
InChIKeyCHNYVNOFAWYUEG-UHFFFAOYSA-N
XLogP0.83
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.10
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrole-3-carbaldehyde?
The IUPAC name of 1H-pyrrole-3-carbaldehyde (CID 640308) is 1H-pyrrole-3-carbaldehyde.
What is the SMILES notation for 1H-pyrrole-3-carbaldehyde?
The canonical SMILES for 1H-pyrrole-3-carbaldehyde is O=Cc1cc[nH]c1.
What is the InChIKey of 1H-pyrrole-3-carbaldehyde?
The InChIKey is CHNYVNOFAWYUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO/c7-4-5-1-2-6-3-5/h1-4,6H.
What are the key properties of 1H-pyrrole-3-carbaldehyde?
1H-pyrrole-3-carbaldehyde has a molecular weight of 95.10 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole-3-carbaldehyde is sourced from PubChem (CID 640308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).