[4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate

C19H16N2O6 — CID 98093271

IUPAC[4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N2O6/c1-8(22)27-15-5-2-9(6-14(15)21(25)26)20-18(23)16-10-3-4-11(13-7-12(10)13)17(16)19(20)24/h2-6,10-13,16-17H,7H2,1H3/t10-,11-,12-,13-,16-,17+/m1/s1
InChIKeyTWNYYNOOHDOFDF-VELAGECUSA-N
MW368.35 g/mol
LogP2.08
Rot. Bonds3

About [4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate

[4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate (PubChem CID 98093271) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is [4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate.

Molecular Properties

Compound Name[4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate
PubChem CID98093271
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name[4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N2O6/c1-8(22)27-15-5-2-9(6-14(15)21(25)26)20-18(23)16-10-3-4-11(13-7-12(10)13)17(16)19(20)24/h2-6,10-13,16-17H,7H2,1H3/t10-,11-,12-,13-,16-,17+/m1/s1
InChIKeyTWNYYNOOHDOFDF-VELAGECUSA-N
XLogP2.08
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate with MolForge

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Related Compounds

[4-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate
CID 99720744
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-nitrophenyl] acetate
CID 6593583
[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-nitrophenyl] acetate
CID 2929920
(1R,2R,6S,7S,8S,10S)-4-(4-methyl-3-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 50903796
[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate
CID 1293611
[3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] acetate
CID 98072295
[4-[(3aS,4R,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate
CID 126048856
[4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate
CID 21370456
[4-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate
CID 126059805
[4-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate
CID 126066101
[4-[(15S,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate
CID 126052124
4-(4-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2829574

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate?
The IUPAC name of [4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate (CID 98093271) is [4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate.
What is the SMILES notation for [4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate?
The canonical SMILES for [4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate is CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of [4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate?
The InChIKey is TWNYYNOOHDOFDF-VELAGECUSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-8(22)27-15-5-2-9(6-14(15)21(25)26)20-18(23)16-10-3-4-11(13-7-12(10)13)17(16)19(20)24/h2-6,10-13,16-17H,7H2,1H3/t10-,11-,12-,13-,16-,17+/m1/s1.
What are the key properties of [4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate?
[4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate has a molecular weight of 368.35 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate is sourced from PubChem (CID 98093271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).