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

C14H13N3O9 — CID 168635198

IUPACdimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)COC1
InChIInChI=1S/C14H13N3O9/c1-24-13(18)9-6-26-7-15(12(9)14(19)25-2)8-3-4-10(16(20)21)11(5-8)17(22)23/h3-5H,6-7H2,1-2H3
InChIKeyPEBGMEHVUMFJIV-UHFFFAOYSA-N
MW367.27 g/mol
LogP0.90
Rot. Bonds5

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

dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635198) has the molecular formula C14H13N3O9 and a molecular weight of 367.27 g/mol. Its IUPAC name is dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635198
Molecular FormulaC14H13N3O9
Molecular Weight367.27 g/mol
Exact Mass367.07
IUPAC Namedimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)COC1
InChIInChI=1S/C14H13N3O9/c1-24-13(18)9-6-26-7-15(12(9)14(19)25-2)8-3-4-10(16(20)21)11(5-8)17(22)23/h3-5H,6-7H2,1-2H3
InChIKeyPEBGMEHVUMFJIV-UHFFFAOYSA-N
XLogP0.90
TPSA151.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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-fluoro-3-methyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632831
dimethyl 3-(3-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634883
dimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633683
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-(5-nitronaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634354
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317
dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635496
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 dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635198) is dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)COC1.
What is the InChIKey of dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is PEBGMEHVUMFJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O9/c1-24-13(18)9-6-26-7-15(12(9)14(19)25-2)8-3-4-10(16(20)21)11(5-8)17(22)23/h3-5H,6-7H2,1-2H3.
What are the key properties of dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 367.27 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).