diethyl 2-(4-nitrophenyl)-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate

C24H22N2O7 — CID 62706257

IUPACdiethyl 2-(4-nitrophenyl)-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2C=Cc3ccccc3C2OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N2O7/c1-3-31-23(27)19-20(24(28)32-4-2)25-14-13-15-7-5-6-8-18(15)22(25)33-21(19)16-9-11-17(12-10-16)26(29)30/h5-14,21-22H,3-4H2,1-2H3
InChIKeyXWBUWUUNFJMKCC-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.03
Rot. Bonds6

About diethyl 2-(4-nitrophenyl)-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate

diethyl 2-(4-nitrophenyl)-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate (PubChem CID 62706257) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is diethyl 2-(4-nitrophenyl)-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(4-nitrophenyl)-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
PubChem CID62706257
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Namediethyl 2-(4-nitrophenyl)-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2C=Cc3ccccc3C2OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N2O7/c1-3-31-23(27)19-20(24(28)32-4-2)25-14-13-15-7-5-6-8-18(15)22(25)33-21(19)16-9-11-17(12-10-16)26(29)30/h5-14,21-22H,3-4H2,1-2H3
InChIKeyXWBUWUUNFJMKCC-UHFFFAOYSA-N
XLogP4.03
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-nitrophenyl)-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The IUPAC name of diethyl 2-(4-nitrophenyl)-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate (CID 62706257) is diethyl 2-(4-nitrophenyl)-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(4-nitrophenyl)-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-(4-nitrophenyl)-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N2C=Cc3ccccc3C2OC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of diethyl 2-(4-nitrophenyl)-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The InChIKey is XWBUWUUNFJMKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7/c1-3-31-23(27)19-20(24(28)32-4-2)25-14-13-15-7-5-6-8-18(15)22(25)33-21(19)16-9-11-17(12-10-16)26(29)30/h5-14,21-22H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(4-nitrophenyl)-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
diethyl 2-(4-nitrophenyl)-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate has a molecular weight of 450.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-nitrophenyl)-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate is sourced from PubChem (CID 62706257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).