dimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C15H15BrFNO5 — CID 168635000

IUPACdimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)cc(F)c2Br)COC1
InChIInChI=1S/C15H15BrFNO5/c1-8-4-10(17)12(16)11(5-8)18-7-23-6-9(14(19)21-2)13(18)15(20)22-3/h4-5H,6-7H2,1-3H3
InChIKeyRTEPGFOWMLUYEF-UHFFFAOYSA-N
MW388.19 g/mol
LogP2.29
Rot. Bonds3

About dimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635000) has the molecular formula C15H15BrFNO5 and a molecular weight of 388.19 g/mol. Its IUPAC name is dimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635000
Molecular FormulaC15H15BrFNO5
Molecular Weight388.19 g/mol
Exact Mass387.01
IUPAC Namedimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)cc(F)c2Br)COC1
InChIInChI=1S/C15H15BrFNO5/c1-8-4-10(17)12(16)11(5-8)18-7-23-6-9(14(19)21-2)13(18)15(20)22-3/h4-5H,6-7H2,1-3H3
InChIKeyRTEPGFOWMLUYEF-UHFFFAOYSA-N
XLogP2.29
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.19
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 3-(2-bromo-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631811
dimethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631972
dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600799
dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601130
dimethyl 3-(5-fluoro-2-methoxy-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635186
dimethyl 3-(3,4-difluoro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633526
dimethyl 3-(5-chloro-2,3-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636011
dimethyl 3-(2-chloro-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631847
dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632534
3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2,5,6-trifluorobenzoic acid
CID 168631903
dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634660
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid
CID 168631759

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635000) is dimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C)cc(F)c2Br)COC1.
What is the InChIKey of dimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is RTEPGFOWMLUYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO5/c1-8-4-10(17)12(16)11(5-8)18-7-23-6-9(14(19)21-2)13(18)15(20)22-3/h4-5H,6-7H2,1-3H3.
What are the key properties of dimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 388.19 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).