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

C14H14N2O8 — CID 168634883

IUPACdimethyl 3-(3-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(O)cc([N+](=O)[O-])c2)COC1
InChIInChI=1S/C14H14N2O8/c1-22-13(18)11-6-24-7-15(12(11)14(19)23-2)8-3-9(16(20)21)5-10(17)4-8/h3-5,17H,6-7H2,1-2H3
InChIKeySVCRGXVKNLSPDZ-UHFFFAOYSA-N
MW338.27 g/mol
LogP0.69
Rot. Bonds4

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

dimethyl 3-(3-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634883) has the molecular formula C14H14N2O8 and a molecular weight of 338.27 g/mol. Its IUPAC name is dimethyl 3-(3-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634883
Molecular FormulaC14H14N2O8
Molecular Weight338.27 g/mol
Exact Mass338.08
IUPAC Namedimethyl 3-(3-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(O)cc([N+](=O)[O-])c2)COC1
InChIInChI=1S/C14H14N2O8/c1-22-13(18)11-6-24-7-15(12(11)14(19)23-2)8-3-9(16(20)21)5-10(17)4-8/h3-5,17H,6-7H2,1-2H3
InChIKeySVCRGXVKNLSPDZ-UHFFFAOYSA-N
XLogP0.69
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 50.69
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 dimethyl 3-(3-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635198
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid
CID 168635629
dimethyl 3-(2-chloro-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635945
dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633187
dimethyl 3-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635573
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-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631652
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-(2,4-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-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634883) is dimethyl 3-(3-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(O)cc([N+](=O)[O-])c2)COC1.
What is the InChIKey of dimethyl 3-(3-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is SVCRGXVKNLSPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O8/c1-22-13(18)11-6-24-7-15(12(11)14(19)23-2)8-3-9(16(20)21)5-10(17)4-8/h3-5,17H,6-7H2,1-2H3.
What are the key properties of dimethyl 3-(3-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(3-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 338.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).