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

C21H20N2O8 — CID 168633860

IUPACdimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OCc3ccccc3)cc2[N+](=O)[O-])COC1
InChIInChI=1S/C21H20N2O8/c1-28-20(24)16-12-30-13-22(19(16)21(25)29-2)17-9-8-15(10-18(17)23(26)27)31-11-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3
InChIKeyYHRQVOFYKSEKRW-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.57
Rot. Bonds7

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

dimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633860) has the molecular formula C21H20N2O8 and a molecular weight of 428.40 g/mol. Its IUPAC name is dimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633860
Molecular FormulaC21H20N2O8
Molecular Weight428.40 g/mol
Exact Mass428.12
IUPAC Namedimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OCc3ccccc3)cc2[N+](=O)[O-])COC1
InChIInChI=1S/C21H20N2O8/c1-28-20(24)16-12-30-13-22(19(16)21(25)29-2)17-9-8-15(10-18(17)23(26)27)31-11-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3
InChIKeyYHRQVOFYKSEKRW-UHFFFAOYSA-N
XLogP2.57
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
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'}

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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-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631565
dimethyl 3-(5-nitronaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634354
dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631957
dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635198
dimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633683
dimethyl 3-(2-chloro-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635945
dimethyl 3-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635573
dimethyl 3-(3-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634883
dimethyl 3-[2-(2-hydroxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634534
dimethyl 3-[2-(2-methylpropylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633870

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633860) is dimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OCc3ccccc3)cc2[N+](=O)[O-])COC1.
What is the InChIKey of dimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is YHRQVOFYKSEKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O8/c1-28-20(24)16-12-30-13-22(19(16)21(25)29-2)17-9-8-15(10-18(17)23(26)27)31-11-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3.
What are the key properties of dimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 428.40 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).