9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one

C15H18BrNO — CID 55203287

IUPAC9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCc1ccc(N2C3CCCC2CC(=O)C3)cc1Br
InChIInChI=1S/C15H18BrNO/c1-10-5-6-13(9-15(10)16)17-11-3-2-4-12(17)8-14(18)7-11/h5-6,9,11-12H,2-4,7-8H2,1H3
InChIKeyRUVCZHNHSXQBMM-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.85
Rot. Bonds1

About 9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one

9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 55203287) has the molecular formula C15H18BrNO and a molecular weight of 308.22 g/mol. Its IUPAC name is 9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID55203287
Molecular FormulaC15H18BrNO
Molecular Weight308.22 g/mol
Exact Mass307.06
IUPAC Name9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCc1ccc(N2C3CCCC2CC(=O)C3)cc1Br
InChIInChI=1S/C15H18BrNO/c1-10-5-6-13(9-15(10)16)17-11-3-2-4-12(17)8-14(18)7-11/h5-6,9,11-12H,2-4,7-8H2,1H3
InChIKeyRUVCZHNHSXQBMM-UHFFFAOYSA-N
XLogP3.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-(3-fluoro-4-methylphenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 62741010
9-(3,4-dichlorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62713577
9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 55106219
9-[3-(methoxymethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 62714126
8-(6-bromonaphthalen-2-yl)-8-azabicyclo[3.2.1]octan-3-one
CID 81267160
9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 62713403
tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 176563684
9-(3-fluoro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713246
8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 62739931
8-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-3-one
CID 21290649
9-(6-methoxy-3-pyridinyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62712505
9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 102855081

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one (CID 55203287) is 9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one is Cc1ccc(N2C3CCCC2CC(=O)C3)cc1Br.
What is the InChIKey of 9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is RUVCZHNHSXQBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO/c1-10-5-6-13(9-15(10)16)17-11-3-2-4-12(17)8-14(18)7-11/h5-6,9,11-12H,2-4,7-8H2,1H3.
What are the key properties of 9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one?
9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 308.22 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 55203287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).