4-bromo-1H-pyrrole-2-carbaldehyde

C5H4BrNO — CID 599627

IUPAC4-bromo-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1cc(Br)c[nH]1
InChIInChI=1S/C5H4BrNO/c6-4-1-5(3-8)7-2-4/h1-3,7H
InChIKeyRFQYNGQAZZSGFM-UHFFFAOYSA-N
MW174.00 g/mol
LogP1.59
Rot. Bonds1

About 4-bromo-1H-pyrrole-2-carbaldehyde

4-bromo-1H-pyrrole-2-carbaldehyde (PubChem CID 599627) has the molecular formula C5H4BrNO and a molecular weight of 174.00 g/mol. Its IUPAC name is 4-bromo-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-bromo-1H-pyrrole-2-carbaldehyde
PubChem CID599627
Molecular FormulaC5H4BrNO
Molecular Weight174.00 g/mol
Exact Mass172.95
IUPAC Name4-bromo-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1cc(Br)c[nH]1
InChIInChI=1S/C5H4BrNO/c6-4-1-5(3-8)7-2-4/h1-3,7H
InChIKeyRFQYNGQAZZSGFM-UHFFFAOYSA-N
XLogP1.59
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.00
LogP ≤ 51.59
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-bromo-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-bromo-1H-pyrrole-2-carbaldehyde (CID 599627) is 4-bromo-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-bromo-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-bromo-1H-pyrrole-2-carbaldehyde is O=Cc1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-1H-pyrrole-2-carbaldehyde?
The InChIKey is RFQYNGQAZZSGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO/c6-4-1-5(3-8)7-2-4/h1-3,7H.
What are the key properties of 4-bromo-1H-pyrrole-2-carbaldehyde?
4-bromo-1H-pyrrole-2-carbaldehyde has a molecular weight of 174.00 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 599627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).