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

C17H17NO2 — CID 3105390

IUPAC4-(3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1cccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1
InChIInChI=1S/C17H17NO2/c1-10-3-2-4-13(9-10)18-16(19)14-11-5-6-12(8-7-11)15(14)17(18)20/h2-6,9,11-12,14-15H,7-8H2,1H3
InChIKeyRVCXNTANVXVQIL-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.70
Rot. Bonds1

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

4-(3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 3105390) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID3105390
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-(3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1cccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1
InChIInChI=1S/C17H17NO2/c1-10-3-2-4-13(9-10)18-16(19)14-11-5-6-12(8-7-11)15(14)17(18)20/h2-6,9,11-12,14-15H,7-8H2,1H3
InChIKeyRVCXNTANVXVQIL-UHFFFAOYSA-N
XLogP2.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.70
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-(3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-(3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 3105390) is 4-(3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-(3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-(3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is Cc1cccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1.
What is the InChIKey of 4-(3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is RVCXNTANVXVQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-10-3-2-4-13(9-10)18-16(19)14-11-5-6-12(8-7-11)15(14)17(18)20/h2-6,9,11-12,14-15H,7-8H2,1H3.
What are the key properties of 4-(3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-(3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 267.33 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 3105390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).