4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione

C16H13NO2 — CID 163724863

IUPAC4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione
SMILESCc1ccc(N2C(=O)C3C4C#CC(C4)C3C2=O)cc1
InChIInChI=1S/C16H13NO2/c1-9-2-6-12(7-3-9)17-15(18)13-10-4-5-11(8-10)14(13)16(17)19/h2-3,6-7,10-11,13-14H,8H2,1H3
InChIKeyKURRSUVYQRZXBY-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.75
Rot. Bonds1

About 4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione

4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione (PubChem CID 163724863) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione.

Molecular Properties

Compound Name4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione
PubChem CID163724863
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione
SMILESCc1ccc(N2C(=O)C3C4C#CC(C4)C3C2=O)cc1
InChIInChI=1S/C16H13NO2/c1-9-2-6-12(7-3-9)17-15(18)13-10-4-5-11(8-10)14(13)16(17)19/h2-3,6-7,10-11,13-14H,8H2,1H3
InChIKeyKURRSUVYQRZXBY-UHFFFAOYSA-N
XLogP1.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100139
(1R,5R)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100138
5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 20677736
11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 58445538
(3aR,4R,7R,7aR)-2-(4-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99724475
(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546
(1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124717259
(1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 163169901
(3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6951465
5,6-dihydroxy-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 58843010
(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6567237
(2R,6S,7S,9R,13R,14S)-4,11-bis(4-fluorophenyl)-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 100875469

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione?
The IUPAC name of 4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione (CID 163724863) is 4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione.
What is the SMILES notation for 4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione?
The canonical SMILES for 4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione is Cc1ccc(N2C(=O)C3C4C#CC(C4)C3C2=O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione?
The InChIKey is KURRSUVYQRZXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-9-2-6-12(7-3-9)17-15(18)13-10-4-5-11(8-10)14(13)16(17)19/h2-3,6-7,10-11,13-14H,8H2,1H3.
What are the key properties of 4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione?
4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione has a molecular weight of 251.28 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione is sourced from PubChem (CID 163724863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).