methyl 1-(4-methylphenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

C20H16N2O6 — CID 3766232

IUPACmethyl 1-(4-methylphenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1C2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C12c1ccc(C)cc1
InChIInChI=1S/C20H16N2O6/c1-11-3-5-12(6-4-11)20-15(16(20)18(24)28-2)17(23)21(19(20)25)13-7-9-14(10-8-13)22(26)27/h3-10,15-16H,1-2H3
InChIKeyDOLQZBAOFKVYKK-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.13
Rot. Bonds4

About methyl 1-(4-methylphenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl 1-(4-methylphenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 3766232) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID3766232
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Namemethyl 1-(4-methylphenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1C2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C12c1ccc(C)cc1
InChIInChI=1S/C20H16N2O6/c1-11-3-5-12(6-4-11)20-15(16(20)18(24)28-2)17(23)21(19(20)25)13-7-9-14(10-8-13)22(26)27/h3-10,15-16H,1-2H3
InChIKeyDOLQZBAOFKVYKK-UHFFFAOYSA-N
XLogP2.13
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 3766232) is methyl 1-(4-methylphenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)C1C2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C12c1ccc(C)cc1.
What is the InChIKey of methyl 1-(4-methylphenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is DOLQZBAOFKVYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-11-3-5-12(6-4-11)20-15(16(20)18(24)28-2)17(23)21(19(20)25)13-7-9-14(10-8-13)22(26)27/h3-10,15-16H,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl 1-(4-methylphenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 380.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 3766232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).