2-azabicyclo[2.1.1]hexan-5-yl(phenyl)methanone

C12H13NO — CID 130787832

IUPAC2-azabicyclo[2.1.1]hexan-5-yl(phenyl)methanone
SMILESO=C(c1ccccc1)C1C2CNC1C2
InChIInChI=1S/C12H13NO/c14-12(8-4-2-1-3-5-8)11-9-6-10(11)13-7-9/h1-5,9-11,13H,6-7H2
InChIKeyVJJNLMIPJBHYIL-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.48
Rot. Bonds2

About 2-azabicyclo[2.1.1]hexan-5-yl(phenyl)methanone

2-azabicyclo[2.1.1]hexan-5-yl(phenyl)methanone (PubChem CID 130787832) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-azabicyclo[2.1.1]hexan-5-yl(phenyl)methanone.

Molecular Properties

Compound Name2-azabicyclo[2.1.1]hexan-5-yl(phenyl)methanone
PubChem CID130787832
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2-azabicyclo[2.1.1]hexan-5-yl(phenyl)methanone
SMILESO=C(c1ccccc1)C1C2CNC1C2
InChIInChI=1S/C12H13NO/c14-12(8-4-2-1-3-5-8)11-9-6-10(11)13-7-9/h1-5,9-11,13H,6-7H2
InChIKeyVJJNLMIPJBHYIL-UHFFFAOYSA-N
XLogP1.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-azabicyclo[2.1.1]hexan-5-yl-(5-chlorothiophen-2-yl)methanone
CID 130986231
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
azetidin-2-yl(phenyl)methanone
CID 84651225
3-benzoylbicyclo[2.2.1]heptane-2-carbonitrile
CID 3577585
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
oxiran-2-yl(phenyl)methanone
CID 11788375
1,3-oxazolidin-2-yl(phenyl)methanone
CID 154118649
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
1,3-oxazinan-2-yl(phenyl)methanone
CID 121217862
[(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone
CID 101354786

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.1.1]hexan-5-yl(phenyl)methanone?
The IUPAC name of 2-azabicyclo[2.1.1]hexan-5-yl(phenyl)methanone (CID 130787832) is 2-azabicyclo[2.1.1]hexan-5-yl(phenyl)methanone.
What is the SMILES notation for 2-azabicyclo[2.1.1]hexan-5-yl(phenyl)methanone?
The canonical SMILES for 2-azabicyclo[2.1.1]hexan-5-yl(phenyl)methanone is O=C(c1ccccc1)C1C2CNC1C2.
What is the InChIKey of 2-azabicyclo[2.1.1]hexan-5-yl(phenyl)methanone?
The InChIKey is VJJNLMIPJBHYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c14-12(8-4-2-1-3-5-8)11-9-6-10(11)13-7-9/h1-5,9-11,13H,6-7H2.
What are the key properties of 2-azabicyclo[2.1.1]hexan-5-yl(phenyl)methanone?
2-azabicyclo[2.1.1]hexan-5-yl(phenyl)methanone has a molecular weight of 187.24 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.1.1]hexan-5-yl(phenyl)methanone is sourced from PubChem (CID 130787832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).