dimethyl 3-(2-bromo-4-tert-butyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C18H21BrN2O7 — CID 168632143

IUPACdimethyl 3-(2-bromo-4-tert-butyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(C(C)(C)C)cc2[N+](=O)[O-])COC1
InChIInChI=1S/C18H21BrN2O7/c1-18(2,3)10-6-12(19)15(13(7-10)21(24)25)20-9-28-8-11(16(22)26-4)14(20)17(23)27-5/h6-7H,8-9H2,1-5H3
InChIKeyXDIULVGPPLHJGV-UHFFFAOYSA-N
MW457.28 g/mol
LogP3.05
Rot. Bonds4

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

dimethyl 3-(2-bromo-4-tert-butyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632143) has the molecular formula C18H21BrN2O7 and a molecular weight of 457.28 g/mol. Its IUPAC name is dimethyl 3-(2-bromo-4-tert-butyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-bromo-4-tert-butyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632143
Molecular FormulaC18H21BrN2O7
Molecular Weight457.28 g/mol
Exact Mass456.05
IUPAC Namedimethyl 3-(2-bromo-4-tert-butyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(C(C)(C)C)cc2[N+](=O)[O-])COC1
InChIInChI=1S/C18H21BrN2O7/c1-18(2,3)10-6-12(19)15(13(7-10)21(24)25)20-9-28-8-11(16(22)26-4)14(20)17(23)27-5/h6-7H,8-9H2,1-5H3
InChIKeyXDIULVGPPLHJGV-UHFFFAOYSA-N
XLogP3.05
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid
CID 168632569
dimethyl 3-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631641
dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635198
dimethyl 3-(2-fluoro-3-methyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632831
dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635793
dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631760
dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601106
dimethyl 3-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635573
dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635662
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid
CID 168632180
dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631957
dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634962

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-bromo-4-tert-butyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-bromo-4-tert-butyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632143) is dimethyl 3-(2-bromo-4-tert-butyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-bromo-4-tert-butyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-bromo-4-tert-butyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(C(C)(C)C)cc2[N+](=O)[O-])COC1.
What is the InChIKey of dimethyl 3-(2-bromo-4-tert-butyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is XDIULVGPPLHJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O7/c1-18(2,3)10-6-12(19)15(13(7-10)21(24)25)20-9-28-8-11(16(22)26-4)14(20)17(23)27-5/h6-7H,8-9H2,1-5H3.
What are the key properties of dimethyl 3-(2-bromo-4-tert-butyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-bromo-4-tert-butyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 457.28 g/mol, XLogP of 3.05, 4 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-tert-butyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).