methyl (1R,5S,6S)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

C19H13ClN2O6 — CID 98771985

IUPACmethyl (1R,5S,6S)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@]12c1ccc(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/t14-,15-,19-/m1/s1
InChIKeyONOCEVUARQLKJH-SPYBWZPUSA-N
MW400.77 g/mol
LogP2.48
Rot. Bonds4

About methyl (1R,5S,6S)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl (1R,5S,6S)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 98771985) has the molecular formula C19H13ClN2O6 and a molecular weight of 400.77 g/mol. Its IUPAC name is methyl (1R,5S,6S)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,6S)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID98771985
Molecular FormulaC19H13ClN2O6
Molecular Weight400.77 g/mol
Exact Mass400.05
IUPAC Namemethyl (1R,5S,6S)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@]12c1ccc(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/t14-,15-,19-/m1/s1
InChIKeyONOCEVUARQLKJH-SPYBWZPUSA-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'}

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Related Compounds

methyl 1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 5350200
ethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 27554126
methyl (1R,6R,7R)-5,5-dimethoxy-3-methyl-1-(4-nitrophenyl)-2-oxobicyclo[4.1.0]hept-3-ene-7-carboxylate
CID 132938544
1,7,8,9,10,10-hexachloro-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4038457
methyl 6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112900
methyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54769870
3,4-dichloro-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 7109767
N-[[(3aS,4S,7R,7aS)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 92905606
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
(1S,3aS,6aR)-1-(4-chlorophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 99735243
(1S,3aR,6aR)-5-(4-chlorophenyl)-1-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27917864
1-chloro-4-nitrobenzene;ethane
CID 90737802

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,6S)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1R,5S,6S)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 98771985) is methyl (1R,5S,6S)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1R,5S,6S)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1R,5S,6S)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@]12c1ccc(Cl)cc1.
What is the InChIKey of methyl (1R,5S,6S)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is ONOCEVUARQLKJH-SPYBWZPUSA-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/t14-,15-,19-/m1/s1.
What are the key properties of methyl (1R,5S,6S)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl (1R,5S,6S)-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 (1R,5S,6S)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 98771985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).