ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H19NO2 — CID 91323879

IUPACethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC.O=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1
InChIInChI=1S/C15H13NO2.C2H6/c17-14-12-9-6-7-10(8-9)13(12)15(18)16(14)11-4-2-1-3-5-11;1-2/h1-7,9-10,12-13H,8H2;1-2H3
InChIKeyQCEMIGQSRGYFIV-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.02
Rot. Bonds1

About ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 91323879) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Nameethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID91323879
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Nameethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC.O=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1
InChIInChI=1S/C15H13NO2.C2H6/c17-14-12-9-6-7-10(8-9)13(12)15(18)16(14)11-4-2-1-3-5-11;1-2/h1-7,9-10,12-13H,8H2;1-2H3
InChIKeyQCEMIGQSRGYFIV-UHFFFAOYSA-N
XLogP3.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
4-(4-anilinophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 17126477
(1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98119270
(1R,2R,6R,7R)-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124907864
(1R,2S,6S,7R)-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98048452
(1R,2R,6R,7R)-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124723966
(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
4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 91653720
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
4-(4-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3094949

Frequently Asked Questions

What is the IUPAC name of ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 91323879) is ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC.O=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1.
What is the InChIKey of ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QCEMIGQSRGYFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2.C2H6/c17-14-12-9-6-7-10(8-9)13(12)15(18)16(14)11-4-2-1-3-5-11;1-2/h1-7,9-10,12-13H,8H2;1-2H3.
What are the key properties of ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 269.34 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 91323879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).