9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one

C15H17Cl2NO — CID 104728321

IUPAC9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCc1cc(Cl)c(N2C3CCCC2CC(=O)C3)cc1Cl
InChIInChI=1S/C15H17Cl2NO/c1-9-5-14(17)15(8-13(9)16)18-10-3-2-4-11(18)7-12(19)6-10/h5,8,10-11H,2-4,6-7H2,1H3
InChIKeyDNMMWIHLSJVKHP-UHFFFAOYSA-N
MW298.21 g/mol
LogP4.39
Rot. Bonds1

About 9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one

9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 104728321) has the molecular formula C15H17Cl2NO and a molecular weight of 298.21 g/mol. Its IUPAC name is 9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID104728321
Molecular FormulaC15H17Cl2NO
Molecular Weight298.21 g/mol
Exact Mass297.07
IUPAC Name9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCc1cc(Cl)c(N2C3CCCC2CC(=O)C3)cc1Cl
InChIInChI=1S/C15H17Cl2NO/c1-9-5-14(17)15(8-13(9)16)18-10-3-2-4-11(18)7-12(19)6-10/h5,8,10-11H,2-4,6-7H2,1H3
InChIKeyDNMMWIHLSJVKHP-UHFFFAOYSA-N
XLogP4.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one (CID 104728321) is 9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one is Cc1cc(Cl)c(N2C3CCCC2CC(=O)C3)cc1Cl.
What is the InChIKey of 9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is DNMMWIHLSJVKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO/c1-9-5-14(17)15(8-13(9)16)18-10-3-2-4-11(18)7-12(19)6-10/h5,8,10-11H,2-4,6-7H2,1H3.
What are the key properties of 9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one?
9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 298.21 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 104728321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).