4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione

C15H14N2O2 — CID 604683

IUPAC4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
SMILESO=C1NN(c2ccccc2)C(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C15H14N2O2/c18-14-12-9-6-7-10(8-9)13(12)15(19)17(16-14)11-4-2-1-3-5-11/h1-7,9-10,12-13H,8H2,(H,16,18)
InChIKeyFEDJIWLSFJYNNU-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.50
Rot. Bonds1

About 4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione

4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione (PubChem CID 604683) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione.

Molecular Properties

Compound Name4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
PubChem CID604683
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
SMILESO=C1NN(c2ccccc2)C(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C15H14N2O2/c18-14-12-9-6-7-10(8-9)13(12)15(19)17(16-14)11-4-2-1-3-5-11/h1-7,9-10,12-13H,8H2,(H,16,18)
InChIKeyFEDJIWLSFJYNNU-UHFFFAOYSA-N
XLogP1.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 99734890
(1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 99734891
4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
CID 3841543
(1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
CID 7390558
(2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione
CID 1349558
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
(1R,2S,5S,6R,7S)-5-hydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 134943649
(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-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 99723273
(1R,2S,6S,7R)-4-[3-[(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 98118776
(1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124907864
(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
(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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
The IUPAC name of 4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione (CID 604683) is 4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione.
What is the SMILES notation for 4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
The canonical SMILES for 4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione is O=C1NN(c2ccccc2)C(=O)C2C3C=CC(C3)C12.
What is the InChIKey of 4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
The InChIKey is FEDJIWLSFJYNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c18-14-12-9-6-7-10(8-9)13(12)15(19)17(16-14)11-4-2-1-3-5-11/h1-7,9-10,12-13H,8H2,(H,16,18).
What are the key properties of 4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione has a molecular weight of 254.29 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione is sourced from PubChem (CID 604683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).