[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate

C20H19N3O7 — CID 11937494

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
SMILESCc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O7/c1-10-2-5-13(7-14(10)23(28)29)21-15(24)9-30-16(25)8-22-19(26)17-11-3-4-12(6-11)18(17)20(22)27/h2-5,7,11-12,17-18H,6,8-9H2,1H3,(H,21,24)/t11-,12+,17-,18-/m0/s1
InChIKeySJMNXMDACBRRMQ-CMKMFDCUSA-N
MW413.39 g/mol
LogP1.19
Rot. Bonds6

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate (PubChem CID 11937494) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
PubChem CID11937494
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
SMILESCc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O7/c1-10-2-5-13(7-14(10)23(28)29)21-15(24)9-30-16(25)8-22-19(26)17-11-3-4-12(6-11)18(17)20(22)27/h2-5,7,11-12,17-18H,6,8-9H2,1H3,(H,21,24)/t11-,12+,17-,18-/m0/s1
InChIKeySJMNXMDACBRRMQ-CMKMFDCUSA-N
XLogP1.19
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate with MolForge

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Related Compounds

2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 98587200
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2423184
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 124646863
N-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 51180240
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
CID 42968121
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 124581719
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 11945405
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methyl-3-nitrophenyl)-3-phenylpropanamide
CID 2925944
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98120900
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)acetamide
CID 98208528
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate (CID 11937494) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate is Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The InChIKey is SJMNXMDACBRRMQ-CMKMFDCUSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-10-2-5-13(7-14(10)23(28)29)21-15(24)9-30-16(25)8-22-19(26)17-11-3-4-12(6-11)18(17)20(22)27/h2-5,7,11-12,17-18H,6,8-9H2,1H3,(H,21,24)/t11-,12+,17-,18-/m0/s1.
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate has a molecular weight of 413.39 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate is sourced from PubChem (CID 11937494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).