3-bromo-5-cyclopropyl-1,2-oxazole-4-carbaldehyde

C7H6BrNO2 — CID 83910012

IUPAC3-bromo-5-cyclopropyl-1,2-oxazole-4-carbaldehyde
SMILESO=Cc1c(Br)noc1C1CC1
InChIInChI=1S/C7H6BrNO2/c8-7-5(3-10)6(11-9-7)4-1-2-4/h3-4H,1-2H2
InChIKeyACQBFUHLMZOSOZ-UHFFFAOYSA-N
MW216.03 g/mol
LogP2.13
Rot. Bonds2

About 3-bromo-5-cyclopropyl-1,2-oxazole-4-carbaldehyde

3-bromo-5-cyclopropyl-1,2-oxazole-4-carbaldehyde (PubChem CID 83910012) has the molecular formula C7H6BrNO2 and a molecular weight of 216.03 g/mol. Its IUPAC name is 3-bromo-5-cyclopropyl-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name3-bromo-5-cyclopropyl-1,2-oxazole-4-carbaldehyde
PubChem CID83910012
Molecular FormulaC7H6BrNO2
Molecular Weight216.03 g/mol
Exact Mass214.96
IUPAC Name3-bromo-5-cyclopropyl-1,2-oxazole-4-carbaldehyde
SMILESO=Cc1c(Br)noc1C1CC1
InChIInChI=1S/C7H6BrNO2/c8-7-5(3-10)6(11-9-7)4-1-2-4/h3-4H,1-2H2
InChIKeyACQBFUHLMZOSOZ-UHFFFAOYSA-N
XLogP2.13
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.03
LogP ≤ 52.13
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 3-bromo-5-cyclopropyl-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 3-bromo-5-cyclopropyl-1,2-oxazole-4-carbaldehyde (CID 83910012) is 3-bromo-5-cyclopropyl-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 3-bromo-5-cyclopropyl-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 3-bromo-5-cyclopropyl-1,2-oxazole-4-carbaldehyde is O=Cc1c(Br)noc1C1CC1.
What is the InChIKey of 3-bromo-5-cyclopropyl-1,2-oxazole-4-carbaldehyde?
The InChIKey is ACQBFUHLMZOSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2/c8-7-5(3-10)6(11-9-7)4-1-2-4/h3-4H,1-2H2.
What are the key properties of 3-bromo-5-cyclopropyl-1,2-oxazole-4-carbaldehyde?
3-bromo-5-cyclopropyl-1,2-oxazole-4-carbaldehyde has a molecular weight of 216.03 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-cyclopropyl-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 83910012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).