1-[4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)phenyl]ethanone

C12H13NO2 — CID 174732120

IUPAC1-[4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C23CN2CCO3)cc1
InChIInChI=1S/C12H13NO2/c1-9(14)10-2-4-11(5-3-10)12-8-13(12)6-7-15-12/h2-5H,6-8H2,1H3
InChIKeyJVAYQYRZCJMOLO-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.39
Rot. Bonds2

About 1-[4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)phenyl]ethanone

1-[4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)phenyl]ethanone (PubChem CID 174732120) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-[4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)phenyl]ethanone
PubChem CID174732120
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name1-[4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C23CN2CCO3)cc1
InChIInChI=1S/C12H13NO2/c1-9(14)10-2-4-11(5-3-10)12-8-13(12)6-7-15-12/h2-5H,6-8H2,1H3
InChIKeyJVAYQYRZCJMOLO-UHFFFAOYSA-N
XLogP1.39
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 20729332
1-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]ethanone
CID 105492994
1-(4-acetylphenyl)ethanone;methane
CID 159515104
4-acetyl(11C)benzoic acid
CID 11205952
6-(2,2-dimethylmorpholin-4-yl)pyridine-3-carboxylic acid
CID 43593037
1-(4-hydroxyphenyl)ethanone;4-(1-methylcyclopropyl)phenol
CID 161486309
1-[4-(3-morpholin-4-ylprop-1-en-2-yl)phenyl]ethanone
CID 11507029
1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone
CID 115034874
4-acetyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 803418
[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 83959561
1-[4-(1-amino-4,4-difluorocyclohexyl)phenyl]ethanone
CID 156734547

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)phenyl]ethanone (CID 174732120) is 1-[4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)phenyl]ethanone is CC(=O)c1ccc(C23CN2CCO3)cc1.
What is the InChIKey of 1-[4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)phenyl]ethanone?
The InChIKey is JVAYQYRZCJMOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9(14)10-2-4-11(5-3-10)12-8-13(12)6-7-15-12/h2-5H,6-8H2,1H3.
What are the key properties of 1-[4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)phenyl]ethanone?
1-[4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)phenyl]ethanone has a molecular weight of 203.24 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)phenyl]ethanone is sourced from PubChem (CID 174732120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).