2-(4-bromo-5-chloro-2-phenyl-1,3-benzodioxol-2-yl)acetyl chloride

C15H9BrCl2O3 — CID 156856168

IUPAC2-(4-bromo-5-chloro-2-phenyl-1,3-benzodioxol-2-yl)acetyl chloride
SMILESO=C(Cl)CC1(c2ccccc2)Oc2ccc(Cl)c(Br)c2O1
InChIInChI=1S/C15H9BrCl2O3/c16-13-10(17)6-7-11-14(13)21-15(20-11,8-12(18)19)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyPZHBFPZBIYCSFW-UHFFFAOYSA-N
MW388.04 g/mol
LogP4.88
Rot. Bonds3

About 2-(4-bromo-5-chloro-2-phenyl-1,3-benzodioxol-2-yl)acetyl chloride

2-(4-bromo-5-chloro-2-phenyl-1,3-benzodioxol-2-yl)acetyl chloride (PubChem CID 156856168) has the molecular formula C15H9BrCl2O3 and a molecular weight of 388.04 g/mol. Its IUPAC name is 2-(4-bromo-5-chloro-2-phenyl-1,3-benzodioxol-2-yl)acetyl chloride.

Molecular Properties

Compound Name2-(4-bromo-5-chloro-2-phenyl-1,3-benzodioxol-2-yl)acetyl chloride
PubChem CID156856168
Molecular FormulaC15H9BrCl2O3
Molecular Weight388.04 g/mol
Exact Mass385.91
IUPAC Name2-(4-bromo-5-chloro-2-phenyl-1,3-benzodioxol-2-yl)acetyl chloride
SMILESO=C(Cl)CC1(c2ccccc2)Oc2ccc(Cl)c(Br)c2O1
InChIInChI=1S/C15H9BrCl2O3/c16-13-10(17)6-7-11-14(13)21-15(20-11,8-12(18)19)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyPZHBFPZBIYCSFW-UHFFFAOYSA-N
XLogP4.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.04
LogP ≤ 54.88
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 2-(4-bromo-5-chloro-2-phenyl-1,3-benzodioxol-2-yl)acetyl chloride?
The IUPAC name of 2-(4-bromo-5-chloro-2-phenyl-1,3-benzodioxol-2-yl)acetyl chloride (CID 156856168) is 2-(4-bromo-5-chloro-2-phenyl-1,3-benzodioxol-2-yl)acetyl chloride.
What is the SMILES notation for 2-(4-bromo-5-chloro-2-phenyl-1,3-benzodioxol-2-yl)acetyl chloride?
The canonical SMILES for 2-(4-bromo-5-chloro-2-phenyl-1,3-benzodioxol-2-yl)acetyl chloride is O=C(Cl)CC1(c2ccccc2)Oc2ccc(Cl)c(Br)c2O1.
What is the InChIKey of 2-(4-bromo-5-chloro-2-phenyl-1,3-benzodioxol-2-yl)acetyl chloride?
The InChIKey is PZHBFPZBIYCSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrCl2O3/c16-13-10(17)6-7-11-14(13)21-15(20-11,8-12(18)19)9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 2-(4-bromo-5-chloro-2-phenyl-1,3-benzodioxol-2-yl)acetyl chloride?
2-(4-bromo-5-chloro-2-phenyl-1,3-benzodioxol-2-yl)acetyl chloride has a molecular weight of 388.04 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chloro-2-phenyl-1,3-benzodioxol-2-yl)acetyl chloride is sourced from PubChem (CID 156856168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).