methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate

C9H7Br2ClO2 — CID 171018787

IUPACmethyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate
SMILESCOC(=O)c1c(CBr)ccc(Cl)c1Br
InChIInChI=1S/C9H7Br2ClO2/c1-14-9(13)7-5(4-10)2-3-6(12)8(7)11/h2-3H,4H2,1H3
InChIKeyBLALUCBNQDAELW-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.78
Rot. Bonds2

About methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate

methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate (PubChem CID 171018787) has the molecular formula C9H7Br2ClO2 and a molecular weight of 342.41 g/mol. Its IUPAC name is methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate
PubChem CID171018787
Molecular FormulaC9H7Br2ClO2
Molecular Weight342.41 g/mol
Exact Mass339.85
IUPAC Namemethyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate
SMILESCOC(=O)c1c(CBr)ccc(Cl)c1Br
InChIInChI=1S/C9H7Br2ClO2/c1-14-9(13)7-5(4-10)2-3-6(12)8(7)11/h2-3H,4H2,1H3
InChIKeyBLALUCBNQDAELW-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate 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

methyl 3-bromo-4-chloro-2-hydroxybenzoate
CID 171027268
methyl 2-bromo-6-[(dichloroamino)methyl]-3-hydroxybenzoate
CID 141460551
methyl 6-(3-aminobutyl)-2,3-dichlorobenzoate
CID 15731531
ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate
CID 22072823
methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate
CID 70566901
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate
CID 171012622
bis[3-(bromomethyl)-2,6-dichlorophenyl]methanone
CID 139698602
methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate
CID 170987173
methyl 2-(2-bromo-3-chloro-6-methylphenyl)acetate
CID 171011025
6-(bromomethyl)-2-chloro-3-methoxybenzoic acid
CID 171020706
methyl 2-(bromomethyl)-4-chloro-6-cyanobenzoate
CID 131328524

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate?
The IUPAC name of methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate (CID 171018787) is methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate.
What is the SMILES notation for methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate?
The canonical SMILES for methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate is COC(=O)c1c(CBr)ccc(Cl)c1Br.
What is the InChIKey of methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate?
The InChIKey is BLALUCBNQDAELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2ClO2/c1-14-9(13)7-5(4-10)2-3-6(12)8(7)11/h2-3H,4H2,1H3.
What are the key properties of methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate?
methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate has a molecular weight of 342.41 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate is sourced from PubChem (CID 171018787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).