dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate

C10H8BrClO4 — CID 15839798

IUPACdimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Br)c(Cl)c(C(=O)OC)c1
InChIInChI=1S/C10H8BrClO4/c1-15-9(13)5-3-6(10(14)16-2)8(12)7(11)4-5/h3-4H,1-2H3
InChIKeyBWMXSPOMSSQQFM-UHFFFAOYSA-N
MW307.53 g/mol
LogP2.68
Rot. Bonds2

About dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate

dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate (PubChem CID 15839798) has the molecular formula C10H8BrClO4 and a molecular weight of 307.53 g/mol. Its IUPAC name is dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
PubChem CID15839798
Molecular FormulaC10H8BrClO4
Molecular Weight307.53 g/mol
Exact Mass305.93
IUPAC Namedimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Br)c(Cl)c(C(=O)OC)c1
InChIInChI=1S/C10H8BrClO4/c1-15-9(13)5-3-6(10(14)16-2)8(12)7(11)4-5/h3-4H,1-2H3
InChIKeyBWMXSPOMSSQQFM-UHFFFAOYSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.53
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 3-bromo-2-chloro-5-formylbenzoate
CID 171024239
methyl 3-bromo-4-chloro-5-(trifluoromethyl)benzoate
CID 170996226
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 3,5-dibromo-4-chloro-2-hydroxybenzoate
CID 26369957
methyl 3-acetyl-5-bromo-4-hydroxybenzoate
CID 15818980
methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate
CID 171023317
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955
methyl 5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
CID 135377329
2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid
CID 115356891
methyl 5-bromo-2-chloro-3-cyanobenzoate
CID 130748892
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate (CID 15839798) is dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate is COC(=O)c1cc(Br)c(Cl)c(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate?
The InChIKey is BWMXSPOMSSQQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClO4/c1-15-9(13)5-3-6(10(14)16-2)8(12)7(11)4-5/h3-4H,1-2H3.
What are the key properties of dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate?
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate has a molecular weight of 307.53 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate is sourced from PubChem (CID 15839798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).