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

C14H14N2O7 — CID 168601106

IUPACdimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2[N+](=O)[O-])COC1
InChIInChI=1S/C14H14N2O7/c1-21-13(17)9-7-23-8-15(12(9)14(18)22-2)10-5-3-4-6-11(10)16(19)20/h3-6H,7-8H2,1-2H3
InChIKeyZVPDXKFWEWGDMM-UHFFFAOYSA-N
MW322.27 g/mol
LogP0.99
Rot. Bonds4

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

dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168601106) has the molecular formula C14H14N2O7 and a molecular weight of 322.27 g/mol. Its IUPAC name is dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168601106
Molecular FormulaC14H14N2O7
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Namedimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2[N+](=O)[O-])COC1
InChIInChI=1S/C14H14N2O7/c1-21-13(17)9-7-23-8-15(12(9)14(18)22-2)10-5-3-4-6-11(10)16(19)20/h3-6H,7-8H2,1-2H3
InChIKeyZVPDXKFWEWGDMM-UHFFFAOYSA-N
XLogP0.99
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 50.99
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-(5-nitronaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634354
dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635662
dimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633860
dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635198
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
dimethyl 3-(2,4-dinitro-5-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635415
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-(methylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635834
dimethyl 3-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635573
dimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633683
dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632752

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168601106) is dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2[N+](=O)[O-])COC1.
What is the InChIKey of dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is ZVPDXKFWEWGDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O7/c1-21-13(17)9-7-23-8-15(12(9)14(18)22-2)10-5-3-4-6-11(10)16(19)20/h3-6H,7-8H2,1-2H3.
What are the key properties of dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 322.27 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168601106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).