(3,3-dimethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-phenylmethanone

C16H19NO — CID 15922262

IUPAC(3,3-dimethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-phenylmethanone
SMILESCC1(C)C2C=CC(CC2)N1C(=O)c1ccccc1
InChIInChI=1S/C16H19NO/c1-16(2)13-8-10-14(11-9-13)17(16)15(18)12-6-4-3-5-7-12/h3-8,10,13-14H,9,11H2,1-2H3
InChIKeyQRZAKLYPGUOVLG-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.26
Rot. Bonds1

About (3,3-dimethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-phenylmethanone

(3,3-dimethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-phenylmethanone (PubChem CID 15922262) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is (3,3-dimethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-phenylmethanone.

Molecular Properties

Compound Name(3,3-dimethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-phenylmethanone
PubChem CID15922262
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name(3,3-dimethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-phenylmethanone
SMILESCC1(C)C2C=CC(CC2)N1C(=O)c1ccccc1
InChIInChI=1S/C16H19NO/c1-16(2)13-8-10-14(11-9-13)17(16)15(18)12-6-4-3-5-7-12/h3-8,10,13-14H,9,11H2,1-2H3
InChIKeyQRZAKLYPGUOVLG-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone
CID 151500520
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CID 10314708
phenyl-[(4R)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methanone
CID 903985
[(3S,8R)-3-tert-butyl-8-hydroxy-1-oxa-4-azaspiro[4.4]nonan-4-yl]-phenylmethanone
CID 11312728
2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone
CID 15154157
[(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(4-methylphenyl)methanone
CID 723441
methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 139114881
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
1,2,2,6,6-pentamethylpiperidine;phenyl-(2,2,6,6-tetramethylpiperidin-1-yl)methanone
CID 159951364
methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate
CID 102141683
[(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone
CID 102506692
(3,5-dimethylpiperazin-1-yl)-phenylmethanone
CID 10560788

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-phenylmethanone?
The IUPAC name of (3,3-dimethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-phenylmethanone (CID 15922262) is (3,3-dimethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-phenylmethanone.
What is the SMILES notation for (3,3-dimethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-phenylmethanone?
The canonical SMILES for (3,3-dimethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-phenylmethanone is CC1(C)C2C=CC(CC2)N1C(=O)c1ccccc1.
What is the InChIKey of (3,3-dimethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-phenylmethanone?
The InChIKey is QRZAKLYPGUOVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-16(2)13-8-10-14(11-9-13)17(16)15(18)12-6-4-3-5-7-12/h3-8,10,13-14H,9,11H2,1-2H3.
What are the key properties of (3,3-dimethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-phenylmethanone?
(3,3-dimethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-phenylmethanone has a molecular weight of 241.33 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-phenylmethanone is sourced from PubChem (CID 15922262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).