dimethyl 2-[(E)-2-ethoxyethenyl]-8-nitro-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate

C21H19F3N2O8 — CID 135002709

IUPACdimethyl 2-[(E)-2-ethoxyethenyl]-8-nitro-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
SMILESCCO/C=C/C1(C(F)(F)F)OC2c3cccc([N+](=O)[O-])c3C=CN2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C21H19F3N2O8/c1-4-33-11-9-20(21(22,23)24)15(18(27)31-2)16(19(28)32-3)25-10-8-12-13(17(25)34-20)6-5-7-14(12)26(29)30/h5-11,17H,4H2,1-3H3/b11-9+
InChIKeyCMDJQTHSQGLBML-PKNBQFBNSA-N
MW484.38 g/mol
LogP3.36
Rot. Bonds6

About dimethyl 2-[(E)-2-ethoxyethenyl]-8-nitro-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate

dimethyl 2-[(E)-2-ethoxyethenyl]-8-nitro-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate (PubChem CID 135002709) has the molecular formula C21H19F3N2O8 and a molecular weight of 484.38 g/mol. Its IUPAC name is dimethyl 2-[(E)-2-ethoxyethenyl]-8-nitro-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(E)-2-ethoxyethenyl]-8-nitro-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
PubChem CID135002709
Molecular FormulaC21H19F3N2O8
Molecular Weight484.38 g/mol
Exact Mass484.11
IUPAC Namedimethyl 2-[(E)-2-ethoxyethenyl]-8-nitro-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
SMILESCCO/C=C/C1(C(F)(F)F)OC2c3cccc([N+](=O)[O-])c3C=CN2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C21H19F3N2O8/c1-4-33-11-9-20(21(22,23)24)15(18(27)31-2)16(19(28)32-3)25-10-8-12-13(17(25)34-20)6-5-7-14(12)26(29)30/h5-11,17H,4H2,1-3H3/b11-9+
InChIKeyCMDJQTHSQGLBML-PKNBQFBNSA-N
XLogP3.36
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 135003780
methyl (3S,4aR)-3-(3-nitrophenyl)-1-(trifluoromethyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-2-carboxylate
CID 122218543
Diethyl 2-(4-nitrophenyl)-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 62706257
dimethyl (3R,4aS)-3-(3-nitrophenyl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
CID 102074625

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-2-ethoxyethenyl]-8-nitro-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(E)-2-ethoxyethenyl]-8-nitro-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate (CID 135002709) is dimethyl 2-[(E)-2-ethoxyethenyl]-8-nitro-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(E)-2-ethoxyethenyl]-8-nitro-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(E)-2-ethoxyethenyl]-8-nitro-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate is CCO/C=C/C1(C(F)(F)F)OC2c3cccc([N+](=O)[O-])c3C=CN2C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-2-ethoxyethenyl]-8-nitro-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The InChIKey is CMDJQTHSQGLBML-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H19F3N2O8/c1-4-33-11-9-20(21(22,23)24)15(18(27)31-2)16(19(28)32-3)25-10-8-12-13(17(25)34-20)6-5-7-14(12)26(29)30/h5-11,17H,4H2,1-3H3/b11-9+.
What are the key properties of dimethyl 2-[(E)-2-ethoxyethenyl]-8-nitro-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
dimethyl 2-[(E)-2-ethoxyethenyl]-8-nitro-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate has a molecular weight of 484.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-2-ethoxyethenyl]-8-nitro-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate is sourced from PubChem (CID 135002709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).