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

C16H15Br2NO7 — CID 168635793

IUPACdimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Br)cc2C(=O)OC)COC1
InChIInChI=1S/C16H15Br2NO7/c1-23-14(20)9-4-8(17)5-11(18)12(9)19-7-26-6-10(15(21)24-2)13(19)16(22)25-3/h4-5H,6-7H2,1-3H3
InChIKeyZJTMVTRWDPDXNB-UHFFFAOYSA-N
MW493.10 g/mol
LogP2.39
Rot. Bonds4

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

dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635793) has the molecular formula C16H15Br2NO7 and a molecular weight of 493.10 g/mol. Its IUPAC name is dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635793
Molecular FormulaC16H15Br2NO7
Molecular Weight493.10 g/mol
Exact Mass490.92
IUPAC Namedimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Br)cc2C(=O)OC)COC1
InChIInChI=1S/C16H15Br2NO7/c1-23-14(20)9-4-8(17)5-11(18)12(9)19-7-26-6-10(15(21)24-2)13(19)16(22)25-3/h4-5H,6-7H2,1-3H3
InChIKeyZJTMVTRWDPDXNB-UHFFFAOYSA-N
XLogP2.39
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.10
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635793) is dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Br)cc2C(=O)OC)COC1.
What is the InChIKey of dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is ZJTMVTRWDPDXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO7/c1-23-14(20)9-4-8(17)5-11(18)12(9)19-7-26-6-10(15(21)24-2)13(19)16(22)25-3/h4-5H,6-7H2,1-3H3.
What are the key properties of dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 493.10 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).