1-isoquinolin-7-yloxypropan-2-one

C12H11NO2 — CID 82580297

IUPAC1-isoquinolin-7-yloxypropan-2-one
SMILESCC(=O)COc1ccc2ccncc2c1
InChIInChI=1S/C12H11NO2/c1-9(14)8-15-12-3-2-10-4-5-13-7-11(10)6-12/h2-7H,8H2,1H3
InChIKeyZBAMBWQZNPXVOU-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.20
Rot. Bonds3

About 1-isoquinolin-7-yloxypropan-2-one

1-isoquinolin-7-yloxypropan-2-one (PubChem CID 82580297) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 1-isoquinolin-7-yloxypropan-2-one.

Molecular Properties

Compound Name1-isoquinolin-7-yloxypropan-2-one
PubChem CID82580297
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name1-isoquinolin-7-yloxypropan-2-one
SMILESCC(=O)COc1ccc2ccncc2c1
InChIInChI=1S/C12H11NO2/c1-9(14)8-15-12-3-2-10-4-5-13-7-11(10)6-12/h2-7H,8H2,1H3
InChIKeyZBAMBWQZNPXVOU-UHFFFAOYSA-N
XLogP2.20
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-isoquinolin-6-yloxyacetate
CID 138975938
7-pentoxyisoquinoline
CID 151702579
2-isoquinolin-6-yloxypropanoic acid
CID 82580346
3-(isoquinolin-7-yloxymethyl)benzoic acid
CID 155153998
isoquinolin-6-yl hydrogen carbonate
CID 57194727
isoquinolin-6-yl methyl carbonate
CID 22364569
6-(2-oxopropoxy)chromen-2-one
CID 58420964
S-isoquinolin-7-yl ethanethioate
CID 86187057
tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate
CID 124514510
(1R)-1-(4-chlorophenyl)-2-isoquinolin-7-yloxyethanol
CID 167764455
1-[4-[4-(2-oxopropoxy)phenoxy]phenoxy]propan-2-one
CID 134691477
2-naphthalen-2-yloxy-N-pyridin-4-ylacetamide
CID 823638

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-7-yloxypropan-2-one?
The IUPAC name of 1-isoquinolin-7-yloxypropan-2-one (CID 82580297) is 1-isoquinolin-7-yloxypropan-2-one.
What is the SMILES notation for 1-isoquinolin-7-yloxypropan-2-one?
The canonical SMILES for 1-isoquinolin-7-yloxypropan-2-one is CC(=O)COc1ccc2ccncc2c1.
What is the InChIKey of 1-isoquinolin-7-yloxypropan-2-one?
The InChIKey is ZBAMBWQZNPXVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-9(14)8-15-12-3-2-10-4-5-13-7-11(10)6-12/h2-7H,8H2,1H3.
What are the key properties of 1-isoquinolin-7-yloxypropan-2-one?
1-isoquinolin-7-yloxypropan-2-one has a molecular weight of 201.22 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-7-yloxypropan-2-one is sourced from PubChem (CID 82580297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).