3-bromo-5-methylfuran-2-carbaldehyde

C6H5BrO2 — CID 638454

IUPAC3-bromo-5-methylfuran-2-carbaldehyde
SMILESCc1cc(Br)c(C=O)o1
InChIInChI=1S/C6H5BrO2/c1-4-2-5(7)6(3-8)9-4/h2-3H,1H3
InChIKeyJMTQAKDHMKGIIU-UHFFFAOYSA-N
MW189.01 g/mol
LogP2.16
Rot. Bonds1

About 3-bromo-5-methylfuran-2-carbaldehyde

3-bromo-5-methylfuran-2-carbaldehyde (PubChem CID 638454) has the molecular formula C6H5BrO2 and a molecular weight of 189.01 g/mol. Its IUPAC name is 3-bromo-5-methylfuran-2-carbaldehyde.

Molecular Properties

Compound Name3-bromo-5-methylfuran-2-carbaldehyde
PubChem CID638454
Molecular FormulaC6H5BrO2
Molecular Weight189.01 g/mol
Exact Mass187.95
IUPAC Name3-bromo-5-methylfuran-2-carbaldehyde
SMILESCc1cc(Br)c(C=O)o1
InChIInChI=1S/C6H5BrO2/c1-4-2-5(7)6(3-8)9-4/h2-3H,1H3
InChIKeyJMTQAKDHMKGIIU-UHFFFAOYSA-N
XLogP2.16
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.01
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-5-methylfuran-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylfuran-2-carbaldehyde?
The IUPAC name of 3-bromo-5-methylfuran-2-carbaldehyde (CID 638454) is 3-bromo-5-methylfuran-2-carbaldehyde.
What is the SMILES notation for 3-bromo-5-methylfuran-2-carbaldehyde?
The canonical SMILES for 3-bromo-5-methylfuran-2-carbaldehyde is Cc1cc(Br)c(C=O)o1.
What is the InChIKey of 3-bromo-5-methylfuran-2-carbaldehyde?
The InChIKey is JMTQAKDHMKGIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO2/c1-4-2-5(7)6(3-8)9-4/h2-3H,1H3.
What are the key properties of 3-bromo-5-methylfuran-2-carbaldehyde?
3-bromo-5-methylfuran-2-carbaldehyde has a molecular weight of 189.01 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylfuran-2-carbaldehyde is sourced from PubChem (CID 638454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).