9-(4-chloro-2,5-dimethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one

C16H20ClNO3 — CID 62714291

IUPAC9-(4-chloro-2,5-dimethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCOc1cc(N2C3CCCC2CC(=O)C3)c(OC)cc1Cl
InChIInChI=1S/C16H20ClNO3/c1-20-15-9-14(16(21-2)8-13(15)17)18-10-4-3-5-11(18)7-12(19)6-10/h8-11H,3-7H2,1-2H3
InChIKeyJHSQNXVDBGGEIP-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.45
Rot. Bonds3

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

9-(4-chloro-2,5-dimethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 62714291) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 9-(4-chloro-2,5-dimethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-(4-chloro-2,5-dimethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID62714291
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name9-(4-chloro-2,5-dimethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCOc1cc(N2C3CCCC2CC(=O)C3)c(OC)cc1Cl
InChIInChI=1S/C16H20ClNO3/c1-20-15-9-14(16(21-2)8-13(15)17)18-10-4-3-5-11(18)7-12(19)6-10/h8-11H,3-7H2,1-2H3
InChIKeyJHSQNXVDBGGEIP-UHFFFAOYSA-N
XLogP3.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 104728321
8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 62738406
1-(4-chloro-2,5-dimethoxyphenyl)-1,3-diazinan-2-one
CID 113296301
1-(4-chloro-2,5-dimethoxyphenyl)azetidin-3-amine
CID 117002859
9-(4-chloro-2-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62712334
(1S,2S,6S,7R)-4-(4-chloro-2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541716
9-(3,4-dichlorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62713577
2-(4-chloro-2-fluoro-5-methoxyphenyl)-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 70420787
9-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62713932
(3S)-1-(4-chloro-2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 94075985
9-(4-fluoro-2-methoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714541
9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 55106219

Frequently Asked Questions

What is the IUPAC name of 9-(4-chloro-2,5-dimethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-(4-chloro-2,5-dimethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one (CID 62714291) is 9-(4-chloro-2,5-dimethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-(4-chloro-2,5-dimethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-(4-chloro-2,5-dimethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one is COc1cc(N2C3CCCC2CC(=O)C3)c(OC)cc1Cl.
What is the InChIKey of 9-(4-chloro-2,5-dimethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is JHSQNXVDBGGEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-20-15-9-14(16(21-2)8-13(15)17)18-10-4-3-5-11(18)7-12(19)6-10/h8-11H,3-7H2,1-2H3.
What are the key properties of 9-(4-chloro-2,5-dimethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one?
9-(4-chloro-2,5-dimethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 309.79 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-2,5-dimethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 62714291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).