4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C18H19NO2 — CID 3120445

IUPAC4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1ccc(C)c(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1
InChIInChI=1S/C18H19NO2/c1-10-3-4-11(2)14(9-10)19-17(20)15-12-5-6-13(8-7-12)16(15)18(19)21/h3-6,9,12-13,15-16H,7-8H2,1-2H3
InChIKeyCTCQPEXAXPGKMY-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.01
Rot. Bonds1

About 4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 3120445) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID3120445
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1ccc(C)c(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1
InChIInChI=1S/C18H19NO2/c1-10-3-4-11(2)14(9-10)19-17(20)15-12-5-6-13(8-7-12)16(15)18(19)21/h3-6,9,12-13,15-16H,7-8H2,1-2H3
InChIKeyCTCQPEXAXPGKMY-UHFFFAOYSA-N
XLogP3.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 3120445) is 4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is Cc1ccc(C)c(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is CTCQPEXAXPGKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-10-3-4-11(2)14(9-10)19-17(20)15-12-5-6-13(8-7-12)16(15)18(19)21/h3-6,9,12-13,15-16H,7-8H2,1-2H3.
What are the key properties of 4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 281.36 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 3120445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).