2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one

C16H21NO2 — CID 174215265

IUPAC2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one
SMILESCC12CC(c3ccccc3O1)N(C(=O)C(C)(C)C)C2
InChIInChI=1S/C16H21NO2/c1-15(2,3)14(18)17-10-16(4)9-12(17)11-7-5-6-8-13(11)19-16/h5-8,12H,9-10H2,1-4H3
InChIKeyOXPNSPRIICHOLC-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.16
Rot. Bonds

About 2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one

2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one (PubChem CID 174215265) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one
PubChem CID174215265
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one
SMILESCC12CC(c3ccccc3O1)N(C(=O)C(C)(C)C)C2
InChIInChI=1S/C16H21NO2/c1-15(2,3)14(18)17-10-16(4)9-12(17)11-7-5-6-8-13(11)19-16/h5-8,12H,9-10H2,1-4H3
InChIKeyOXPNSPRIICHOLC-UHFFFAOYSA-N
XLogP3.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2,2-dimethylpropanamide
CID 56922214
tert-butyl 4,4-dimethyl-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 164551205
(4R)-N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-3-(2,2-dimethylpropanoyl)-1,3-thiazolidine-4-carboxamide
CID 95332286
4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-one
CID 171979832
2-amino-N-[(11S)-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetamide
CID 70548529
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)piperidine-2-carboxylic acid
CID 81131448
(3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride
CID 154900020
1-(3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropan-1-one
CID 63709569
(1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 50897916
(3-methyloxolan-3-yl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
CID 166099854
2-(4-bromophenyl)-5-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 3891006
2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 118351447

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one (CID 174215265) is 2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one is CC12CC(c3ccccc3O1)N(C(=O)C(C)(C)C)C2.
What is the InChIKey of 2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one?
The InChIKey is OXPNSPRIICHOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-15(2,3)14(18)17-10-16(4)9-12(17)11-7-5-6-8-13(11)19-16/h5-8,12H,9-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one?
2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one has a molecular weight of 259.35 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one is sourced from PubChem (CID 174215265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).