4-bromo-5-methoxy-2-methylbenzoyl chloride

C9H8BrClO2 — CID 171004599

IUPAC4-bromo-5-methoxy-2-methylbenzoyl chloride
SMILESCOc1cc(C(=O)Cl)c(C)cc1Br
InChIInChI=1S/C9H8BrClO2/c1-5-3-7(10)8(13-2)4-6(5)9(11)12/h3-4H,1-2H3
InChIKeyYYHVVXYLUWMECE-UHFFFAOYSA-N
MW263.52 g/mol
LogP3.15
Rot. Bonds2

About 4-bromo-5-methoxy-2-methylbenzoyl chloride

4-bromo-5-methoxy-2-methylbenzoyl chloride (PubChem CID 171004599) has the molecular formula C9H8BrClO2 and a molecular weight of 263.52 g/mol. Its IUPAC name is 4-bromo-5-methoxy-2-methylbenzoyl chloride.

Molecular Properties

Compound Name4-bromo-5-methoxy-2-methylbenzoyl chloride
PubChem CID171004599
Molecular FormulaC9H8BrClO2
Molecular Weight263.52 g/mol
Exact Mass261.94
IUPAC Name4-bromo-5-methoxy-2-methylbenzoyl chloride
SMILESCOc1cc(C(=O)Cl)c(C)cc1Br
InChIInChI=1S/C9H8BrClO2/c1-5-3-7(10)8(13-2)4-6(5)9(11)12/h3-4H,1-2H3
InChIKeyYYHVVXYLUWMECE-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-methoxy-2-methylbenzoyl chloride
CID 156551908
4-bromo-5-methoxy-2-methylbenzamide
CID 168987253
1-(4-bromo-5-methoxy-2-methylphenyl)-2-(methylamino)ethanone
CID 84809522
4-bromo-5-chloro-2-methylbenzoyl chloride
CID 171032784
(4-bromo-2,5-dimethoxyphenyl)-(4-chloro-3-methylphenyl)methanone
CID 105056463
2-cyano-5-methoxy-4-methylbenzoyl chloride
CID 171027033
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
4,5-dimethoxy-2-methylbenzoyl bromide
CID 116924582
(4-bromo-2,5-dimethoxyphenyl)-(4-fluoro-3-methylphenyl)methanone
CID 105056482
2-bromo-1-(4-bromo-2,5-dimethoxyphenyl)ethanone
CID 86014406
2-bromo-5-methoxy-3-methylbenzoyl chloride
CID 171004545
5-bromo-2-methoxy-3,4-dimethylbenzoyl chloride
CID 50883137

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methoxy-2-methylbenzoyl chloride?
The IUPAC name of 4-bromo-5-methoxy-2-methylbenzoyl chloride (CID 171004599) is 4-bromo-5-methoxy-2-methylbenzoyl chloride.
What is the SMILES notation for 4-bromo-5-methoxy-2-methylbenzoyl chloride?
The canonical SMILES for 4-bromo-5-methoxy-2-methylbenzoyl chloride is COc1cc(C(=O)Cl)c(C)cc1Br.
What is the InChIKey of 4-bromo-5-methoxy-2-methylbenzoyl chloride?
The InChIKey is YYHVVXYLUWMECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO2/c1-5-3-7(10)8(13-2)4-6(5)9(11)12/h3-4H,1-2H3.
What are the key properties of 4-bromo-5-methoxy-2-methylbenzoyl chloride?
4-bromo-5-methoxy-2-methylbenzoyl chloride has a molecular weight of 263.52 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methoxy-2-methylbenzoyl chloride is sourced from PubChem (CID 171004599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).