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

C22H16N2O6 — CID 2925100

IUPAC[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate
SMILESO=C(Oc1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N2O6/c25-20-18-12-7-8-13(9-12)19(18)21(26)23(20)15-4-2-6-17(11-15)30-22(27)14-3-1-5-16(10-14)24(28)29/h1-8,10-13,18-19H,9H2
InChIKeyJTDISTKAIXMLIC-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.13
Rot. Bonds4

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

[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate (PubChem CID 2925100) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is [3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate
PubChem CID2925100
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate
SMILESO=C(Oc1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N2O6/c25-20-18-12-7-8-13(9-12)19(18)21(26)23(20)15-4-2-6-17(11-15)30-22(27)14-3-1-5-16(10-14)24(28)29/h1-8,10-13,18-19H,9H2
InChIKeyJTDISTKAIXMLIC-UHFFFAOYSA-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

[3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate
CID 7007261
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98151243
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-bromobenzoate
CID 6555001
(3,5-dimethylphenyl) 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98259417
(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
(3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 1303939
(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 98093031
[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 3-methoxybenzoate
CID 23306505
[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate
CID 2924832

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate?
The IUPAC name of [3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate (CID 2925100) is [3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate.
What is the SMILES notation for [3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate?
The canonical SMILES for [3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate is O=C(Oc1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate?
The InChIKey is JTDISTKAIXMLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c25-20-18-12-7-8-13(9-12)19(18)21(26)23(20)15-4-2-6-17(11-15)30-22(27)14-3-1-5-16(10-14)24(28)29/h1-8,10-13,18-19H,9H2.
What are the key properties of [3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate?
[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-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 [3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate is sourced from PubChem (CID 2925100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).