methyl 3-bromo-2,5-dichloro-6-methoxybenzoate

C9H7BrCl2O3 — CID 118562173

IUPACmethyl 3-bromo-2,5-dichloro-6-methoxybenzoate
SMILESCOC(=O)c1c(Cl)c(Br)cc(Cl)c1OC
InChIInChI=1S/C9H7BrCl2O3/c1-14-8-5(11)3-4(10)7(12)6(8)9(13)15-2/h3H,1-2H3
InChIKeyFIHBDOMLOIXCKE-UHFFFAOYSA-N
MW313.96 g/mol
LogP3.55
Rot. Bonds2

About methyl 3-bromo-2,5-dichloro-6-methoxybenzoate

methyl 3-bromo-2,5-dichloro-6-methoxybenzoate (PubChem CID 118562173) has the molecular formula C9H7BrCl2O3 and a molecular weight of 313.96 g/mol. Its IUPAC name is methyl 3-bromo-2,5-dichloro-6-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2,5-dichloro-6-methoxybenzoate
PubChem CID118562173
Molecular FormulaC9H7BrCl2O3
Molecular Weight313.96 g/mol
Exact Mass311.90
IUPAC Namemethyl 3-bromo-2,5-dichloro-6-methoxybenzoate
SMILESCOC(=O)c1c(Cl)c(Br)cc(Cl)c1OC
InChIInChI=1S/C9H7BrCl2O3/c1-14-8-5(11)3-4(10)7(12)6(8)9(13)15-2/h3H,1-2H3
InChIKeyFIHBDOMLOIXCKE-UHFFFAOYSA-N
XLogP3.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.96
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 3-bromo-2,5-dichloro-6-methoxybenzoate 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

1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone
CID 158928110
3-bromo-5-chloro-2,6-dimethoxybenzoyl chloride
CID 13202164
1-(4-bromo-6-chloro-2,3-dimethoxyphenyl)ethanone
CID 117473741
methyl 3-chloro-2-hydroxy-4,5,6-trimethoxybenzoate
CID 10612541
methyl 3,5-dichloro-2-hydroxy-4,6-dimethoxybenzoate
CID 154361957
methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate
CID 50883037
methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate
CID 130486593
3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate
CID 157463902
methyl 5-bromo-6-chloro-1H-indazole-7-carboxylate
CID 164940209
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 6-bromo-2,4-difluoro-3-methoxybenzoate
CID 118189517
lithium;(3-bromo-5-chloro-2,6-dimethoxyphenyl)-(2-methylpropylphosphanyl)methanone;hydride
CID 174399366

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2,5-dichloro-6-methoxybenzoate?
The IUPAC name of methyl 3-bromo-2,5-dichloro-6-methoxybenzoate (CID 118562173) is methyl 3-bromo-2,5-dichloro-6-methoxybenzoate.
What is the SMILES notation for methyl 3-bromo-2,5-dichloro-6-methoxybenzoate?
The canonical SMILES for methyl 3-bromo-2,5-dichloro-6-methoxybenzoate is COC(=O)c1c(Cl)c(Br)cc(Cl)c1OC.
What is the InChIKey of methyl 3-bromo-2,5-dichloro-6-methoxybenzoate?
The InChIKey is FIHBDOMLOIXCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2O3/c1-14-8-5(11)3-4(10)7(12)6(8)9(13)15-2/h3H,1-2H3.
What are the key properties of methyl 3-bromo-2,5-dichloro-6-methoxybenzoate?
methyl 3-bromo-2,5-dichloro-6-methoxybenzoate has a molecular weight of 313.96 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2,5-dichloro-6-methoxybenzoate is sourced from PubChem (CID 118562173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).