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

C17H17NO3 — CID 2844932

IUPAC4-(2-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1ccccc1N1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C17H17NO3/c1-21-13-5-3-2-4-12(13)18-16(19)14-10-6-7-11(9-8-10)15(14)17(18)20/h2-7,10-11,14-15H,8-9H2,1H3
InChIKeySXVZBQVWHUZROU-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.40
Rot. Bonds2

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

4-(2-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 2844932) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID2844932
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name4-(2-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1ccccc1N1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C17H17NO3/c1-21-13-5-3-2-4-12(13)18-16(19)14-10-6-7-11(9-8-10)15(14)17(18)20/h2-7,10-11,14-15H,8-9H2,1H3
InChIKeySXVZBQVWHUZROU-UHFFFAOYSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-(2-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 2844932) is 4-(2-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-(2-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is COc1ccccc1N1C(=O)C2C3C=CC(CC3)C2C1=O.
What is the InChIKey of 4-(2-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is SXVZBQVWHUZROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-21-13-5-3-2-4-12(13)18-16(19)14-10-6-7-11(9-8-10)15(14)17(18)20/h2-7,10-11,14-15H,8-9H2,1H3.
What are the key properties of 4-(2-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-(2-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 283.33 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 2844932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).