1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C24H18N2O4 — CID 2928138

IUPAC1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC12C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H18N2O4/c1-23-20(21(27)25(22(23)28)18-12-14-19(15-13-18)26(29)30)24(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3
InChIKeyRAGATRMNHXRQMA-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.09
Rot. Bonds4

About 1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione

1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 2928138) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID2928138
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC12C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H18N2O4/c1-23-20(21(27)25(22(23)28)18-12-14-19(15-13-18)26(29)30)24(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3
InChIKeyRAGATRMNHXRQMA-UHFFFAOYSA-N
XLogP4.09
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 2928138) is 1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC12C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is RAGATRMNHXRQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-23-20(21(27)25(22(23)28)18-12-14-19(15-13-18)26(29)30)24(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3.
What are the key properties of 1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 398.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 2928138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).