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

C15H16BrNO5 — CID 168600799

IUPACdimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2Br)COC1
InChIInChI=1S/C15H16BrNO5/c1-9-4-5-12(11(16)6-9)17-8-22-7-10(14(18)20-2)13(17)15(19)21-3/h4-6H,7-8H2,1-3H3
InChIKeyXQHNUAQAAGJZAK-UHFFFAOYSA-N
MW370.20 g/mol
LogP2.15
Rot. Bonds3

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

dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168600799) has the molecular formula C15H16BrNO5 and a molecular weight of 370.20 g/mol. Its IUPAC name is dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168600799
Molecular FormulaC15H16BrNO5
Molecular Weight370.20 g/mol
Exact Mass369.02
IUPAC Namedimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2Br)COC1
InChIInChI=1S/C15H16BrNO5/c1-9-4-5-12(11(16)6-9)17-8-22-7-10(14(18)20-2)13(17)15(19)21-3/h4-6H,7-8H2,1-3H3
InChIKeyXQHNUAQAAGJZAK-UHFFFAOYSA-N
XLogP2.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635544
dimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631888
dimethyl 3-(4-bromo-2-methoxycarbonyl-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633550
dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632534
dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635662
dimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632184
dimethyl 3-(4-bromonaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631546
dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635804
dimethyl 3-(4-methoxycarbonyl-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600780
dimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635000
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-bromobenzoic acid
CID 168636087
dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632871

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168600799) is dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2Br)COC1.
What is the InChIKey of dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is XQHNUAQAAGJZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO5/c1-9-4-5-12(11(16)6-9)17-8-22-7-10(14(18)20-2)13(17)15(19)21-3/h4-6H,7-8H2,1-3H3.
What are the key properties of dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 370.20 g/mol, XLogP of 2.15, 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-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168600799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).