4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C17H16ClNO2 — CID 2873125

IUPAC4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1Cl
InChIInChI=1S/C17H16ClNO2/c1-9-2-7-12(8-13(9)18)19-16(20)14-10-3-4-11(6-5-10)15(14)17(19)21/h2-4,7-8,10-11,14-15H,5-6H2,1H3
InChIKeyYYOKOHYQKWIPBT-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.35
Rot. Bonds1

About 4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 2873125) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID2873125
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1Cl
InChIInChI=1S/C17H16ClNO2/c1-9-2-7-12(8-13(9)18)19-16(20)14-10-3-4-11(6-5-10)15(14)17(19)21/h2-4,7-8,10-11,14-15H,5-6H2,1H3
InChIKeyYYOKOHYQKWIPBT-UHFFFAOYSA-N
XLogP3.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.35
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

ST4026792
CID 556822
2-(2-ethylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2872879
2-(3-Chloro-4-methylphenyl)isoindole-1,3-dione
CID 644566
2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 3120450
4-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 14086477
2-(3-chloro-2-methylphenyl)-1H-isoindole-1,3(2H)-dione
CID 780576
2-(3-chlorophenyl)hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 561782
1-(3-Chloro-4-methylphenyl)pyrrolidine-2,5-dione
CID 854421
2-(3-Chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 2873248
(9R,10S,11S,15R)-13-(3-chloro-2-methylphenyl)-11,15-dihydro-9H-9,10-[3,4]epipyrroloanthracene-12,14(10H,13H)-dione
CID 3111643
(2R,6S)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44392257
2-(4-chlorophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2854579

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 2873125) is 4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is Cc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is YYOKOHYQKWIPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-9-2-7-12(8-13(9)18)19-16(20)14-10-3-4-11(6-5-10)15(14)17(19)21/h2-4,7-8,10-11,14-15H,5-6H2,1H3.
What are the key properties of 4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 301.77 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 2873125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).