4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid

C15H13BrN2O9 — CID 168632569

IUPAC4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(C(=O)O)cc2[N+](=O)[O-])COC1
InChIInChI=1S/C15H13BrN2O9/c1-25-14(21)8-5-27-6-17(11(8)15(22)26-2)12-9(16)3-7(13(19)20)4-10(12)18(23)24/h3-4H,5-6H2,1-2H3,(H,19,20)
InChIKeyHCRWMNKSTGIBPH-UHFFFAOYSA-N
MW445.18 g/mol
LogP1.45
Rot. Bonds5

About 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid

4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid (PubChem CID 168632569) has the molecular formula C15H13BrN2O9 and a molecular weight of 445.18 g/mol. Its IUPAC name is 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid
PubChem CID168632569
Molecular FormulaC15H13BrN2O9
Molecular Weight445.18 g/mol
Exact Mass443.98
IUPAC Name4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(C(=O)O)cc2[N+](=O)[O-])COC1
InChIInChI=1S/C15H13BrN2O9/c1-25-14(21)8-5-27-6-17(11(8)15(22)26-2)12-9(16)3-7(13(19)20)4-10(12)18(23)24/h3-4H,5-6H2,1-2H3,(H,19,20)
InChIKeyHCRWMNKSTGIBPH-UHFFFAOYSA-N
XLogP1.45
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.18
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 3-(2-bromo-4-tert-butyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632143
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid
CID 168632180
dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634962
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid
CID 168633971
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid
CID 168635629
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-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635662
dimethyl 3-(2,4-dinitro-5-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635415

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid?
The IUPAC name of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid (CID 168632569) is 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid.
What is the SMILES notation for 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid?
The canonical SMILES for 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(C(=O)O)cc2[N+](=O)[O-])COC1.
What is the InChIKey of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid?
The InChIKey is HCRWMNKSTGIBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O9/c1-25-14(21)8-5-27-6-17(11(8)15(22)26-2)12-9(16)3-7(13(19)20)4-10(12)18(23)24/h3-4H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid?
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid has a molecular weight of 445.18 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid is sourced from PubChem (CID 168632569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).