1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2-chlorophenyl)ethanone

C15H16ClNO — CID 99903708

IUPAC1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2-chlorophenyl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1[C@H]2CC=C[C@H]1CC2
InChIInChI=1S/C15H16ClNO/c16-14-7-2-1-4-11(14)10-15(18)17-12-5-3-6-13(17)9-8-12/h1-5,7,12-13H,6,8-10H2/t12-,13-/m0/s1
InChIKeyRRMWLUNSAQMWJF-STQMWFEESA-N
MW261.75 g/mol
LogP3.20
Rot. Bonds2

About 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2-chlorophenyl)ethanone

1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2-chlorophenyl)ethanone (PubChem CID 99903708) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2-chlorophenyl)ethanone
PubChem CID99903708
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Name1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2-chlorophenyl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1[C@H]2CC=C[C@H]1CC2
InChIInChI=1S/C15H16ClNO/c16-14-7-2-1-4-11(14)10-15(18)17-12-5-3-6-13(17)9-8-12/h1-5,7,12-13H,6,8-10H2/t12-,13-/m0/s1
InChIKeyRRMWLUNSAQMWJF-STQMWFEESA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 53.20
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 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2-chlorophenyl)ethanone?
The IUPAC name of 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2-chlorophenyl)ethanone (CID 99903708) is 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2-chlorophenyl)ethanone.
What is the SMILES notation for 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2-chlorophenyl)ethanone?
The canonical SMILES for 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2-chlorophenyl)ethanone is O=C(Cc1ccccc1Cl)N1[C@H]2CC=C[C@H]1CC2.
What is the InChIKey of 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2-chlorophenyl)ethanone?
The InChIKey is RRMWLUNSAQMWJF-STQMWFEESA-N. The full InChI is InChI=1S/C15H16ClNO/c16-14-7-2-1-4-11(14)10-15(18)17-12-5-3-6-13(17)9-8-12/h1-5,7,12-13H,6,8-10H2/t12-,13-/m0/s1.
What are the key properties of 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2-chlorophenyl)ethanone?
1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2-chlorophenyl)ethanone has a molecular weight of 261.75 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2-chlorophenyl)ethanone is sourced from PubChem (CID 99903708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).