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

C15H16N2O7 — CID 168635662

IUPACdimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2[N+](=O)[O-])COC1
InChIInChI=1S/C15H16N2O7/c1-9-4-5-11(12(6-9)17(20)21)16-8-24-7-10(14(18)22-2)13(16)15(19)23-3/h4-6H,7-8H2,1-3H3
InChIKeyOZLUTRYTGBLTAJ-UHFFFAOYSA-N
MW336.30 g/mol
LogP1.30
Rot. Bonds4

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

dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635662) has the molecular formula C15H16N2O7 and a molecular weight of 336.30 g/mol. Its IUPAC name is dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635662
Molecular FormulaC15H16N2O7
Molecular Weight336.30 g/mol
Exact Mass336.10
IUPAC Namedimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2[N+](=O)[O-])COC1
InChIInChI=1S/C15H16N2O7/c1-9-4-5-11(12(6-9)17(20)21)16-8-24-7-10(14(18)22-2)13(16)15(19)23-3/h4-6H,7-8H2,1-3H3
InChIKeyOZLUTRYTGBLTAJ-UHFFFAOYSA-N
XLogP1.30
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.30
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

dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601106
dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600799
dimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633860
dimethyl 3-(2,4-dinitro-5-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635415
dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635198
dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635544
dimethyl 3-(5-nitronaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634354
dimethyl 3-(2-chloro-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635945
dimethyl 3-(2-fluoro-3-methyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632831
dimethyl 3-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635573
dimethyl 3-(4-methoxycarbonyl-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600780
dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631957

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635662) is dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2[N+](=O)[O-])COC1.
What is the InChIKey of dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is OZLUTRYTGBLTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O7/c1-9-4-5-11(12(6-9)17(20)21)16-8-24-7-10(14(18)22-2)13(16)15(19)23-3/h4-6H,7-8H2,1-3H3.
What are the key properties of dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 336.30 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).