dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C15H14Br2ClNO6 — CID 168634237

IUPACdimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(OC)cc(Br)c(Cl)c2Br)COC1
InChIInChI=1S/C15H14Br2ClNO6/c1-22-9-4-8(16)11(18)10(17)13(9)19-6-25-5-7(14(20)23-2)12(19)15(21)24-3/h4H,5-6H2,1-3H3
InChIKeyWEOYUUIKJZZYGW-UHFFFAOYSA-N
MW499.54 g/mol
LogP3.27
Rot. Bonds4

About dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634237) has the molecular formula C15H14Br2ClNO6 and a molecular weight of 499.54 g/mol. Its IUPAC name is dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634237
Molecular FormulaC15H14Br2ClNO6
Molecular Weight499.54 g/mol
Exact Mass496.89
IUPAC Namedimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(OC)cc(Br)c(Cl)c2Br)COC1
InChIInChI=1S/C15H14Br2ClNO6/c1-22-9-4-8(16)11(18)10(17)13(9)19-6-25-5-7(14(20)23-2)12(19)15(21)24-3/h4H,5-6H2,1-3H3
InChIKeyWEOYUUIKJZZYGW-UHFFFAOYSA-N
XLogP3.27
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632534
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid
CID 168633971
dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631760
dimethyl 3-(4-fluoro-2-methoxy-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635377
dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635793
dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601130
dimethyl 3-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631641
dimethyl 3-(2,6-dichloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633881
dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634962
dimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635030
dimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634079
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid
CID 168632180

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634237) is dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(OC)cc(Br)c(Cl)c2Br)COC1.
What is the InChIKey of dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is WEOYUUIKJZZYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2ClNO6/c1-22-9-4-8(16)11(18)10(17)13(9)19-6-25-5-7(14(20)23-2)12(19)15(21)24-3/h4H,5-6H2,1-3H3.
What are the key properties of dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 499.54 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).