8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-methylphenyl)methanone

C15H17NO — CID 90627100

IUPAC8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1C2C=CCC1CC2
InChIInChI=1S/C15H17NO/c1-11-5-2-3-8-14(11)15(17)16-12-6-4-7-13(16)10-9-12/h2-6,8,12-13H,7,9-10H2,1H3
InChIKeyZVBPBUPIIURWGG-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.93
Rot. Bonds1

About 8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-methylphenyl)methanone

8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-methylphenyl)methanone (PubChem CID 90627100) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-methylphenyl)methanone.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-methylphenyl)methanone
PubChem CID90627100
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1C2C=CCC1CC2
InChIInChI=1S/C15H17NO/c1-11-5-2-3-8-14(11)15(17)16-12-6-4-7-13(16)10-9-12/h2-6,8,12-13H,7,9-10H2,1H3
InChIKeyZVBPBUPIIURWGG-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-methylphenyl)methanone?
The IUPAC name of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-methylphenyl)methanone (CID 90627100) is 8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-methylphenyl)methanone.
What is the SMILES notation for 8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-methylphenyl)methanone?
The canonical SMILES for 8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1C2C=CCC1CC2.
What is the InChIKey of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-methylphenyl)methanone?
The InChIKey is ZVBPBUPIIURWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-11-5-2-3-8-14(11)15(17)16-12-6-4-7-13(16)10-9-12/h2-6,8,12-13H,7,9-10H2,1H3.
What are the key properties of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-methylphenyl)methanone?
8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-methylphenyl)methanone has a molecular weight of 227.31 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-methylphenyl)methanone is sourced from PubChem (CID 90627100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).