2-isoquinolin-5-yloxybut-3-en-1-ol

C13H13NO2 — CID 166518489

IUPAC2-isoquinolin-5-yloxybut-3-en-1-ol
SMILESC=CC(CO)Oc1cccc2cnccc12
InChIInChI=1S/C13H13NO2/c1-2-11(9-15)16-13-5-3-4-10-8-14-7-6-12(10)13/h2-8,11,15H,1,9H2
InChIKeyHFLSXYFUZBIVFY-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.16
Rot. Bonds4

About 2-isoquinolin-5-yloxybut-3-en-1-ol

2-isoquinolin-5-yloxybut-3-en-1-ol (PubChem CID 166518489) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-isoquinolin-5-yloxybut-3-en-1-ol.

Molecular Properties

Compound Name2-isoquinolin-5-yloxybut-3-en-1-ol
PubChem CID166518489
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2-isoquinolin-5-yloxybut-3-en-1-ol
SMILESC=CC(CO)Oc1cccc2cnccc12
InChIInChI=1S/C13H13NO2/c1-2-11(9-15)16-13-5-3-4-10-8-14-7-6-12(10)13/h2-8,11,15H,1,9H2
InChIKeyHFLSXYFUZBIVFY-UHFFFAOYSA-N
XLogP2.16
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-isoquinolin-5-yloxypropan-2-amine
CID 69075857
5-(1-chloroprop-2-enyl)isoquinoline
CID 70387078
2-amino-2-isoquinolin-5-ylethanol
CID 55271452
isoquinolin-5-yl trifluoromethanesulfonate
CID 15171927
2-isoquinolin-5-yloxy-N-(2-oxoethyl)acetamide
CID 143072918
5-[1-(oxan-4-yl)butoxy]isoquinoline
CID 135177990
(3R)-3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 135145347
2-isoquinolin-8-yloxypropanoic acid
CID 82580347
(2R)-2-(isoquinolin-5-ylmethylamino)propan-1-ol
CID 94873246
1-isoquinolin-5-yl-2-methoxybutan-1-one
CID 116707361
3-isoquinolin-5-yloxy-N-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-amine
CID 135145309
2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 42288089

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-5-yloxybut-3-en-1-ol?
The IUPAC name of 2-isoquinolin-5-yloxybut-3-en-1-ol (CID 166518489) is 2-isoquinolin-5-yloxybut-3-en-1-ol.
What is the SMILES notation for 2-isoquinolin-5-yloxybut-3-en-1-ol?
The canonical SMILES for 2-isoquinolin-5-yloxybut-3-en-1-ol is C=CC(CO)Oc1cccc2cnccc12.
What is the InChIKey of 2-isoquinolin-5-yloxybut-3-en-1-ol?
The InChIKey is HFLSXYFUZBIVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-11(9-15)16-13-5-3-4-10-8-14-7-6-12(10)13/h2-8,11,15H,1,9H2.
What are the key properties of 2-isoquinolin-5-yloxybut-3-en-1-ol?
2-isoquinolin-5-yloxybut-3-en-1-ol has a molecular weight of 215.25 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-5-yloxybut-3-en-1-ol is sourced from PubChem (CID 166518489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).