3-(bromomethoxy)benzoyl chloride

C8H6BrClO2 — CID 174361316

IUPAC3-(bromomethoxy)benzoyl chloride
SMILESO=C(Cl)c1cccc(OCBr)c1
InChIInChI=1S/C8H6BrClO2/c9-5-12-7-3-1-2-6(4-7)8(10)11/h1-4H,5H2
InChIKeyHIEZCYCAAAPYBP-UHFFFAOYSA-N
MW249.49 g/mol
LogP2.80
Rot. Bonds3

About 3-(bromomethoxy)benzoyl chloride

3-(bromomethoxy)benzoyl chloride (PubChem CID 174361316) has the molecular formula C8H6BrClO2 and a molecular weight of 249.49 g/mol. Its IUPAC name is 3-(bromomethoxy)benzoyl chloride.

Molecular Properties

Compound Name3-(bromomethoxy)benzoyl chloride
PubChem CID174361316
Molecular FormulaC8H6BrClO2
Molecular Weight249.49 g/mol
Exact Mass247.92
IUPAC Name3-(bromomethoxy)benzoyl chloride
SMILESO=C(Cl)c1cccc(OCBr)c1
InChIInChI=1S/C8H6BrClO2/c9-5-12-7-3-1-2-6(4-7)8(10)11/h1-4H,5H2
InChIKeyHIEZCYCAAAPYBP-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.49
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(bromomethoxy)benzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3-carbonochloridoylphenoxy)ethoxy]benzoyl chloride
CID 101056667
3-(2,2,2-trifluoroethoxy)benzoyl chloride
CID 95928099
3-(2-methylpropoxy)benzoyl chloride
CID 4772728
1-(bromomethoxy)-3-chlorobenzene
CID 22961199
3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride
CID 142144146
2-[3-(bromomethoxy)phenyl]acetic acid
CID 151200250
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
3-(6-bromohexoxy)benzamide
CID 59402930
3-(10-bromodecoxy)benzamide
CID 59402968
methyl 3-ethoxybenzoate
CID 3267781
(3-carbonochloridoylphenyl) undecanoate
CID 141114189
2-bromo-1-(3-butoxyphenyl)ethanone
CID 22121403

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethoxy)benzoyl chloride?
The IUPAC name of 3-(bromomethoxy)benzoyl chloride (CID 174361316) is 3-(bromomethoxy)benzoyl chloride.
What is the SMILES notation for 3-(bromomethoxy)benzoyl chloride?
The canonical SMILES for 3-(bromomethoxy)benzoyl chloride is O=C(Cl)c1cccc(OCBr)c1.
What is the InChIKey of 3-(bromomethoxy)benzoyl chloride?
The InChIKey is HIEZCYCAAAPYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO2/c9-5-12-7-3-1-2-6(4-7)8(10)11/h1-4H,5H2.
What are the key properties of 3-(bromomethoxy)benzoyl chloride?
3-(bromomethoxy)benzoyl chloride has a molecular weight of 249.49 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethoxy)benzoyl chloride is sourced from PubChem (CID 174361316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).