5-bromo-1,3-benzodioxole-4-carbonyl chloride

C8H4BrClO3 — CID 23643774

IUPAC5-bromo-1,3-benzodioxole-4-carbonyl chloride
SMILESO=C(Cl)c1c(Br)ccc2c1OCO2
InChIInChI=1S/C8H4BrClO3/c9-4-1-2-5-7(13-3-12-5)6(4)8(10)11/h1-2H,3H2
InChIKeyOABXMWUOPHWNHH-UHFFFAOYSA-N
MW263.47 g/mol
LogP2.56
Rot. Bonds1

About 5-bromo-1,3-benzodioxole-4-carbonyl chloride

5-bromo-1,3-benzodioxole-4-carbonyl chloride (PubChem CID 23643774) has the molecular formula C8H4BrClO3 and a molecular weight of 263.47 g/mol. Its IUPAC name is 5-bromo-1,3-benzodioxole-4-carbonyl chloride.

Molecular Properties

Compound Name5-bromo-1,3-benzodioxole-4-carbonyl chloride
PubChem CID23643774
Molecular FormulaC8H4BrClO3
Molecular Weight263.47 g/mol
Exact Mass261.90
IUPAC Name5-bromo-1,3-benzodioxole-4-carbonyl chloride
SMILESO=C(Cl)c1c(Br)ccc2c1OCO2
InChIInChI=1S/C8H4BrClO3/c9-4-1-2-5-7(13-3-12-5)6(4)8(10)11/h1-2H,3H2
InChIKeyOABXMWUOPHWNHH-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.47
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-benzodioxole-4-carbonyl chloride?
The IUPAC name of 5-bromo-1,3-benzodioxole-4-carbonyl chloride (CID 23643774) is 5-bromo-1,3-benzodioxole-4-carbonyl chloride.
What is the SMILES notation for 5-bromo-1,3-benzodioxole-4-carbonyl chloride?
The canonical SMILES for 5-bromo-1,3-benzodioxole-4-carbonyl chloride is O=C(Cl)c1c(Br)ccc2c1OCO2.
What is the InChIKey of 5-bromo-1,3-benzodioxole-4-carbonyl chloride?
The InChIKey is OABXMWUOPHWNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClO3/c9-4-1-2-5-7(13-3-12-5)6(4)8(10)11/h1-2H,3H2.
What are the key properties of 5-bromo-1,3-benzodioxole-4-carbonyl chloride?
5-bromo-1,3-benzodioxole-4-carbonyl chloride has a molecular weight of 263.47 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-benzodioxole-4-carbonyl chloride is sourced from PubChem (CID 23643774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).