methyl 5-bromo-4-chloro-2-methoxybenzoate

C9H8BrClO3 — CID 26370082

IUPACmethyl 5-bromo-4-chloro-2-methoxybenzoate
SMILESCOC(=O)c1cc(Br)c(Cl)cc1OC
InChIInChI=1S/C9H8BrClO3/c1-13-8-4-7(11)6(10)3-5(8)9(12)14-2/h3-4H,1-2H3
InChIKeyPEPILDJCUDNKGU-UHFFFAOYSA-N
MW279.52 g/mol
LogP2.90
Rot. Bonds2

About methyl 5-bromo-4-chloro-2-methoxybenzoate

methyl 5-bromo-4-chloro-2-methoxybenzoate (PubChem CID 26370082) has the molecular formula C9H8BrClO3 and a molecular weight of 279.52 g/mol. Its IUPAC name is methyl 5-bromo-4-chloro-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-4-chloro-2-methoxybenzoate
PubChem CID26370082
Molecular FormulaC9H8BrClO3
Molecular Weight279.52 g/mol
Exact Mass277.93
IUPAC Namemethyl 5-bromo-4-chloro-2-methoxybenzoate
SMILESCOC(=O)c1cc(Br)c(Cl)cc1OC
InChIInChI=1S/C9H8BrClO3/c1-13-8-4-7(11)6(10)3-5(8)9(12)14-2/h3-4H,1-2H3
InChIKeyPEPILDJCUDNKGU-UHFFFAOYSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.52
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955
N-(5-bromo-4-chloro-2-methoxyphenyl)acetamide
CID 171363899
methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate
CID 107659951
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate
CID 168637723
methyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate
CID 68679468
methyl 2-acetyloxy-4,5-dichlorobenzoate
CID 23046714
methyl 5-bromo-2-chloro-4-isocyanobenzoate
CID 153494588
methyl 5-chloro-2-methoxy-4-(propylamino)benzoate
CID 18322280
ethyl N-(5-bromo-4-chloro-2-methoxyphenyl)carbamate
CID 134113322
methyl 2-bromo-4-chloro-5-iodobenzoate
CID 50998206

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-chloro-2-methoxybenzoate?
The IUPAC name of methyl 5-bromo-4-chloro-2-methoxybenzoate (CID 26370082) is methyl 5-bromo-4-chloro-2-methoxybenzoate.
What is the SMILES notation for methyl 5-bromo-4-chloro-2-methoxybenzoate?
The canonical SMILES for methyl 5-bromo-4-chloro-2-methoxybenzoate is COC(=O)c1cc(Br)c(Cl)cc1OC.
What is the InChIKey of methyl 5-bromo-4-chloro-2-methoxybenzoate?
The InChIKey is PEPILDJCUDNKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO3/c1-13-8-4-7(11)6(10)3-5(8)9(12)14-2/h3-4H,1-2H3.
What are the key properties of methyl 5-bromo-4-chloro-2-methoxybenzoate?
methyl 5-bromo-4-chloro-2-methoxybenzoate has a molecular weight of 279.52 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-chloro-2-methoxybenzoate is sourced from PubChem (CID 26370082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).