4,5-dibromo-1H-pyrrole-3-carbaldehyde

C5H3Br2NO — CID 90729744

IUPAC4,5-dibromo-1H-pyrrole-3-carbaldehyde
SMILESO=Cc1c[nH]c(Br)c1Br
InChIInChI=1S/C5H3Br2NO/c6-4-3(2-9)1-8-5(4)7/h1-2,8H
InChIKeyRGPKWVGPPMEZSG-UHFFFAOYSA-N
MW252.89 g/mol
LogP2.35
Rot. Bonds1

About 4,5-dibromo-1H-pyrrole-3-carbaldehyde

4,5-dibromo-1H-pyrrole-3-carbaldehyde (PubChem CID 90729744) has the molecular formula C5H3Br2NO and a molecular weight of 252.89 g/mol. Its IUPAC name is 4,5-dibromo-1H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name4,5-dibromo-1H-pyrrole-3-carbaldehyde
PubChem CID90729744
Molecular FormulaC5H3Br2NO
Molecular Weight252.89 g/mol
Exact Mass250.86
IUPAC Name4,5-dibromo-1H-pyrrole-3-carbaldehyde
SMILESO=Cc1c[nH]c(Br)c1Br
InChIInChI=1S/C5H3Br2NO/c6-4-3(2-9)1-8-5(4)7/h1-2,8H
InChIKeyRGPKWVGPPMEZSG-UHFFFAOYSA-N
XLogP2.35
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.89
LogP ≤ 52.35
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 4,5-dibromo-1H-pyrrole-3-carbaldehyde?
The IUPAC name of 4,5-dibromo-1H-pyrrole-3-carbaldehyde (CID 90729744) is 4,5-dibromo-1H-pyrrole-3-carbaldehyde.
What is the SMILES notation for 4,5-dibromo-1H-pyrrole-3-carbaldehyde?
The canonical SMILES for 4,5-dibromo-1H-pyrrole-3-carbaldehyde is O=Cc1c[nH]c(Br)c1Br.
What is the InChIKey of 4,5-dibromo-1H-pyrrole-3-carbaldehyde?
The InChIKey is RGPKWVGPPMEZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Br2NO/c6-4-3(2-9)1-8-5(4)7/h1-2,8H.
What are the key properties of 4,5-dibromo-1H-pyrrole-3-carbaldehyde?
4,5-dibromo-1H-pyrrole-3-carbaldehyde has a molecular weight of 252.89 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-1H-pyrrole-3-carbaldehyde is sourced from PubChem (CID 90729744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).