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

C16H18BrNO7 — CID 168632534

IUPACdimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OC)c(OC)cc2Br)COC1
InChIInChI=1S/C16H18BrNO7/c1-21-12-5-10(17)11(6-13(12)22-2)18-8-25-7-9(15(19)23-3)14(18)16(20)24-4/h5-6H,7-8H2,1-4H3
InChIKeyULCVAYDWBCJJQL-UHFFFAOYSA-N
MW416.22 g/mol
LogP1.86
Rot. Bonds5

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

dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632534) has the molecular formula C16H18BrNO7 and a molecular weight of 416.22 g/mol. Its IUPAC name is dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632534
Molecular FormulaC16H18BrNO7
Molecular Weight416.22 g/mol
Exact Mass415.03
IUPAC Namedimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OC)c(OC)cc2Br)COC1
InChIInChI=1S/C16H18BrNO7/c1-21-12-5-10(17)11(6-13(12)22-2)18-8-25-7-9(15(19)23-3)14(18)16(20)24-4/h5-6H,7-8H2,1-4H3
InChIKeyULCVAYDWBCJJQL-UHFFFAOYSA-N
XLogP1.86
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600799
dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635804
dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634237
dimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631888
dimethyl 3-(5-fluoro-2-methoxy-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635186
dimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633016
dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632871
dimethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631972
dimethyl 3-(4-bromo-2-methoxycarbonyl-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633550
dimethyl 3-(4-bromonaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631546
dimethyl 3-(2-bromo-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631811
dimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632184

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632534) is dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(OC)c(OC)cc2Br)COC1.
What is the InChIKey of dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is ULCVAYDWBCJJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO7/c1-21-12-5-10(17)11(6-13(12)22-2)18-8-25-7-9(15(19)23-3)14(18)16(20)24-4/h5-6H,7-8H2,1-4H3.
What are the key properties of dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 416.22 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).