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

C9H6BrClO3 — CID 131851730

IUPAC2-(4-bromo-1,3-benzodioxol-5-yl)acetyl chloride
SMILESO=C(Cl)Cc1ccc2c(c1Br)OCO2
InChIInChI=1S/C9H6BrClO3/c10-8-5(3-7(11)12)1-2-6-9(8)14-4-13-6/h1-2H,3-4H2
InChIKeyYTCSRYQARJZSSV-UHFFFAOYSA-N
MW277.50 g/mol
LogP2.49
Rot. Bonds2

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

2-(4-bromo-1,3-benzodioxol-5-yl)acetyl chloride (PubChem CID 131851730) has the molecular formula C9H6BrClO3 and a molecular weight of 277.50 g/mol. Its IUPAC name is 2-(4-bromo-1,3-benzodioxol-5-yl)acetyl chloride.

Molecular Properties

Compound Name2-(4-bromo-1,3-benzodioxol-5-yl)acetyl chloride
PubChem CID131851730
Molecular FormulaC9H6BrClO3
Molecular Weight277.50 g/mol
Exact Mass275.92
IUPAC Name2-(4-bromo-1,3-benzodioxol-5-yl)acetyl chloride
SMILESO=C(Cl)Cc1ccc2c(c1Br)OCO2
InChIInChI=1S/C9H6BrClO3/c10-8-5(3-7(11)12)1-2-6-9(8)14-4-13-6/h1-2H,3-4H2
InChIKeyYTCSRYQARJZSSV-UHFFFAOYSA-N
XLogP2.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.50
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1,3-benzodioxole-4-carbonyl chloride
CID 23643774
4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole
CID 117393139
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-bromo-1,3-benzodioxol-5-yl)acetamide
CID 10835152
2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid
CID 117389760
1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117324424
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117434969
ethyl 5-bromo-1,3-benzodioxole-4-carboxylate
CID 131589797
[1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117497241
2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine
CID 117398356
5-bromo-1,3-benzodioxole-4-carbaldehyde
CID 11031640
2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117389740
5-bromo-4-(nitrosomethyl)-1,3-benzodioxole
CID 91808152

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-benzodioxol-5-yl)acetyl chloride?
The IUPAC name of 2-(4-bromo-1,3-benzodioxol-5-yl)acetyl chloride (CID 131851730) is 2-(4-bromo-1,3-benzodioxol-5-yl)acetyl chloride.
What is the SMILES notation for 2-(4-bromo-1,3-benzodioxol-5-yl)acetyl chloride?
The canonical SMILES for 2-(4-bromo-1,3-benzodioxol-5-yl)acetyl chloride is O=C(Cl)Cc1ccc2c(c1Br)OCO2.
What is the InChIKey of 2-(4-bromo-1,3-benzodioxol-5-yl)acetyl chloride?
The InChIKey is YTCSRYQARJZSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClO3/c10-8-5(3-7(11)12)1-2-6-9(8)14-4-13-6/h1-2H,3-4H2.
What are the key properties of 2-(4-bromo-1,3-benzodioxol-5-yl)acetyl chloride?
2-(4-bromo-1,3-benzodioxol-5-yl)acetyl chloride has a molecular weight of 277.50 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-benzodioxol-5-yl)acetyl chloride is sourced from PubChem (CID 131851730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).