6-bromo-5-fluoro-1,3-benzoxazole-2-carbaldehyde

C8H3BrFNO2 — CID 82386057

IUPAC6-bromo-5-fluoro-1,3-benzoxazole-2-carbaldehyde
SMILESO=Cc1nc2cc(F)c(Br)cc2o1
InChIInChI=1S/C8H3BrFNO2/c9-4-1-7-6(2-5(4)10)11-8(3-12)13-7/h1-3H
InChIKeyLHJDMQPGAQDZAD-UHFFFAOYSA-N
MW244.02 g/mol
LogP2.54
Rot. Bonds1

About 6-bromo-5-fluoro-1,3-benzoxazole-2-carbaldehyde

6-bromo-5-fluoro-1,3-benzoxazole-2-carbaldehyde (PubChem CID 82386057) has the molecular formula C8H3BrFNO2 and a molecular weight of 244.02 g/mol. Its IUPAC name is 6-bromo-5-fluoro-1,3-benzoxazole-2-carbaldehyde.

Molecular Properties

Compound Name6-bromo-5-fluoro-1,3-benzoxazole-2-carbaldehyde
PubChem CID82386057
Molecular FormulaC8H3BrFNO2
Molecular Weight244.02 g/mol
Exact Mass242.93
IUPAC Name6-bromo-5-fluoro-1,3-benzoxazole-2-carbaldehyde
SMILESO=Cc1nc2cc(F)c(Br)cc2o1
InChIInChI=1S/C8H3BrFNO2/c9-4-1-7-6(2-5(4)10)11-8(3-12)13-7/h1-3H
InChIKeyLHJDMQPGAQDZAD-UHFFFAOYSA-N
XLogP2.54
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.02
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-1,3-benzoxazole-2-carbaldehyde?
The IUPAC name of 6-bromo-5-fluoro-1,3-benzoxazole-2-carbaldehyde (CID 82386057) is 6-bromo-5-fluoro-1,3-benzoxazole-2-carbaldehyde.
What is the SMILES notation for 6-bromo-5-fluoro-1,3-benzoxazole-2-carbaldehyde?
The canonical SMILES for 6-bromo-5-fluoro-1,3-benzoxazole-2-carbaldehyde is O=Cc1nc2cc(F)c(Br)cc2o1.
What is the InChIKey of 6-bromo-5-fluoro-1,3-benzoxazole-2-carbaldehyde?
The InChIKey is LHJDMQPGAQDZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrFNO2/c9-4-1-7-6(2-5(4)10)11-8(3-12)13-7/h1-3H.
What are the key properties of 6-bromo-5-fluoro-1,3-benzoxazole-2-carbaldehyde?
6-bromo-5-fluoro-1,3-benzoxazole-2-carbaldehyde has a molecular weight of 244.02 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-1,3-benzoxazole-2-carbaldehyde is sourced from PubChem (CID 82386057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).