3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one

C12H13NO2 — CID 84777227

IUPAC3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESCOc1ccc(N2CC3CC3C2=O)cc1
InChIInChI=1S/C12H13NO2/c1-15-10-4-2-9(3-5-10)13-7-8-6-11(8)12(13)14/h2-5,8,11H,6-7H2,1H3
InChIKeyWNDPGYRZWJMRQF-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.68
Rot. Bonds2

About 3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one

3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 84777227) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID84777227
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESCOc1ccc(N2CC3CC3C2=O)cc1
InChIInChI=1S/C12H13NO2/c1-15-10-4-2-9(3-5-10)13-7-8-6-11(8)12(13)14/h2-5,8,11H,6-7H2,1H3
InChIKeyWNDPGYRZWJMRQF-UHFFFAOYSA-N
XLogP1.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
1-(4-methoxyphenyl)-2,3-dihydropyridin-6-one
CID 67005013
1,5-bis(4-methoxyphenyl)piperidin-2-one
CID 153340032
4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2939053
(3aR,5R,7aS)-2-(4-methoxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7071405
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
(1S,2S,6R,7S,8S,9S)-8,9-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98152404
(3S)-3-(benzylamino)-1-(4-methoxyphenyl)azetidin-2-one
CID 99978732
(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 62302561
1-(4-methoxyphenyl)pyrrolidine-2,4-dione
CID 79515540
(1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 18390406

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one (CID 84777227) is 3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one is COc1ccc(N2CC3CC3C2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is WNDPGYRZWJMRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-15-10-4-2-9(3-5-10)13-7-8-6-11(8)12(13)14/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one?
3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 203.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 84777227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).