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

C15H15N3O2 — CID 100943490

IUPAC4-(3-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1cccc(-n2c(=O)n3n(c2=O)C2C=CC3CC2)c1
InChIInChI=1S/C15H15N3O2/c1-10-3-2-4-13(9-10)16-14(19)17-11-5-6-12(8-7-11)18(17)15(16)20/h2-6,9,11-12H,7-8H2,1H3
InChIKeyARMOUAWNUHYDFB-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.55
Rot. Bonds1

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

4-(3-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 100943490) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(3-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(3-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID100943490
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name4-(3-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1cccc(-n2c(=O)n3n(c2=O)C2C=CC3CC2)c1
InChIInChI=1S/C15H15N3O2/c1-10-3-2-4-13(9-10)16-14(19)17-11-5-6-12(8-7-11)18(17)15(16)20/h2-6,9,11-12H,7-8H2,1H3
InChIKeyARMOUAWNUHYDFB-UHFFFAOYSA-N
XLogP1.55
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-(3-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 100943490) is 4-(3-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-(3-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-(3-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is Cc1cccc(-n2c(=O)n3n(c2=O)C2C=CC3CC2)c1.
What is the InChIKey of 4-(3-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is ARMOUAWNUHYDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-10-3-2-4-13(9-10)16-14(19)17-11-5-6-12(8-7-11)18(17)15(16)20/h2-6,9,11-12H,7-8H2,1H3.
What are the key properties of 4-(3-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-(3-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 269.30 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 100943490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).