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

C19H13ClN2O6 — CID 5350200

IUPACmethyl 1-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C19H13ClN2O6/c1-28-17(24)15-14-16(23)21(12-6-8-13(9-7-12)22(26)27)18(25)19(14,15)10-2-4-11(20)5-3-10/h2-9,14-15H,1H3
InChIKeyONOCEVUARQLKJH-UHFFFAOYSA-N
MW400.77 g/mol
LogP2.48
Rot. Bonds4

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

methyl 1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 5350200) has the molecular formula C19H13ClN2O6 and a molecular weight of 400.77 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID5350200
Molecular FormulaC19H13ClN2O6
Molecular Weight400.77 g/mol
Exact Mass400.05
IUPAC Namemethyl 1-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C19H13ClN2O6/c1-28-17(24)15-14-16(23)21(12-6-8-13(9-7-12)22(26)27)18(25)19(14,15)10-2-4-11(20)5-3-10/h2-9,14-15H,1H3
InChIKeyONOCEVUARQLKJH-UHFFFAOYSA-N
XLogP2.48
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 52.48
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'}

Analyze methyl 1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

methyl (1R,5R,6R)-3-(4-chlorophenyl)-6-fluoro-1-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 11326672
Methyl 3-(4-chlorophenyl)-6-fluoro-2,4-dioxo-1-(4-tolyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 12025199
Methyl 1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexan-6-carboxylate
CID 12025200
Methyl 1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-(4-tolyl)-3-azabicyclo[3.1.0]hexan-6-carboxylate
CID 12025201
methyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 21574182
methyl (1R,5R,6R)-1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 21574183
methyl (1R,5R,6S)-3-(4-chlorophenyl)-6-fluoro-1-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 23247861
methyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 23247862
methyl (1R,5R,6R)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 23247863
Methyl 1-(4-methylphenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 3766232
Ethyl 3-(3-chlorophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 5074450
Methyl 6-iodo-3-(3-chloro-4-methyl-phenyl)-1-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo-[3.1.0]hexane-6-carboxylate
CID 129739385

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 5350200) is methyl 1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-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(Cl)cc1.
What is the InChIKey of methyl 1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is ONOCEVUARQLKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O6/c1-28-17(24)15-14-16(23)21(12-6-8-13(9-7-12)22(26)27)18(25)19(14,15)10-2-4-11(20)5-3-10/h2-9,14-15H,1H3.
What are the key properties of methyl 1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl 1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 400.77 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 5350200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).