[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate

C22H16N2O6 — CID 23306583

IUPAC[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N2O6/c25-20-18-13-5-6-14(11-13)19(18)21(26)23(20)16-3-1-2-4-17(16)30-22(27)12-7-9-15(10-8-12)24(28)29/h1-10,13-14,18-19H,11H2/t13-,14-,18+,19+/m1/s1
InChIKeyFXUAGKWMODMEET-QZCPTFHJSA-N
MW404.38 g/mol
LogP3.13
Rot. Bonds4

About [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate

[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate (PubChem CID 23306583) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate
PubChem CID23306583
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N2O6/c25-20-18-13-5-6-14(11-13)19(18)21(26)23(20)16-3-1-2-4-17(16)30-22(27)12-7-9-15(10-8-12)24(28)29/h1-10,13-14,18-19H,11H2/t13-,14-,18+,19+/m1/s1
InChIKeyFXUAGKWMODMEET-QZCPTFHJSA-N
XLogP3.13
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.13
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'}

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Related Compounds

[2-[2-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98319698
(4-nitrophenyl) 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 23306574
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98173049
[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 98162616
[2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] benzoate
CID 124763103
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
(2-methoxyphenyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98325695
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate
CID 2925100
(1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070333
(2-bromophenyl) 4-nitrobenzoate
CID 7733538

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate (CID 23306583) is [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate is O=C(Oc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate?
The InChIKey is FXUAGKWMODMEET-QZCPTFHJSA-N. The full InChI is InChI=1S/C22H16N2O6/c25-20-18-13-5-6-14(11-13)19(18)21(26)23(20)16-3-1-2-4-17(16)30-22(27)12-7-9-15(10-8-12)24(28)29/h1-10,13-14,18-19H,11H2/t13-,14-,18+,19+/m1/s1.
What are the key properties of [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate?
[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate has a molecular weight of 404.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 23306583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).