8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one

C13H14ClNO — CID 62739931

IUPAC8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2c1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO/c14-9-2-1-3-10(6-9)15-11-4-5-12(15)8-13(16)7-11/h1-3,6,11-12H,4-5,7-8H2
InChIKeyQHKGTDMRKYSKOA-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.04
Rot. Bonds1

About 8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one

8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 62739931) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID62739931
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2c1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO/c14-9-2-1-3-10(6-9)15-11-4-5-12(15)8-13(16)7-11/h1-3,6,11-12H,4-5,7-8H2
InChIKeyQHKGTDMRKYSKOA-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one (CID 62739931) is 8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(C1)N2c1cccc(Cl)c1.
What is the InChIKey of 8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is QHKGTDMRKYSKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c14-9-2-1-3-10(6-9)15-11-4-5-12(15)8-13(16)7-11/h1-3,6,11-12H,4-5,7-8H2.
What are the key properties of 8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one?
8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 235.71 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 62739931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).