1-ethyl-2,3-dihydro-1H-isoindole-5,6-diol

C10H13NO2 — CID 22166036

IUPAC1-ethyl-2,3-dihydro-1H-isoindole-5,6-diol
SMILESCCC1NCc2cc(O)c(O)cc21
InChIInChI=1S/C10H13NO2/c1-2-8-7-4-10(13)9(12)3-6(7)5-11-8/h3-4,8,11-13H,2,5H2,1H3
InChIKeyKRYMOHWBAWHHOR-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.65
Rot. Bonds1

About 1-ethyl-2,3-dihydro-1H-isoindole-5,6-diol

1-ethyl-2,3-dihydro-1H-isoindole-5,6-diol (PubChem CID 22166036) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-ethyl-2,3-dihydro-1H-isoindole-5,6-diol.

Molecular Properties

Compound Name1-ethyl-2,3-dihydro-1H-isoindole-5,6-diol
PubChem CID22166036
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1-ethyl-2,3-dihydro-1H-isoindole-5,6-diol
SMILESCCC1NCc2cc(O)c(O)cc21
InChIInChI=1S/C10H13NO2/c1-2-8-7-4-10(13)9(12)3-6(7)5-11-8/h3-4,8,11-13H,2,5H2,1H3
InChIKeyKRYMOHWBAWHHOR-UHFFFAOYSA-N
XLogP1.65
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-5,6-difluoro-2,3-dihydro-1H-isoindole;hydrochloride
CID 153364867
1-ethyl-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 22018521
1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 67158558
(1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 98157851
5-chloro-1-propyl-2,3-dihydro-1H-isoindole
CID 84733322
3-(2-methylpropyl)-2,3-dihydro-1H-isoindol-5-ol
CID 84733032
[(1R)-6-methyl-2,3-dihydro-1H-isoindol-1-yl]methanol
CID 130741067
3-(pentoxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 69282262
(1S)-1-(cyclohexylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 96991114
6-ethyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
CID 134714770
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
[(1S)-6-methylsulfanyl-2,3-dihydro-1H-isoindol-1-yl]methanol
CID 131172463

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-dihydro-1H-isoindole-5,6-diol?
The IUPAC name of 1-ethyl-2,3-dihydro-1H-isoindole-5,6-diol (CID 22166036) is 1-ethyl-2,3-dihydro-1H-isoindole-5,6-diol.
What is the SMILES notation for 1-ethyl-2,3-dihydro-1H-isoindole-5,6-diol?
The canonical SMILES for 1-ethyl-2,3-dihydro-1H-isoindole-5,6-diol is CCC1NCc2cc(O)c(O)cc21.
What is the InChIKey of 1-ethyl-2,3-dihydro-1H-isoindole-5,6-diol?
The InChIKey is KRYMOHWBAWHHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-8-7-4-10(13)9(12)3-6(7)5-11-8/h3-4,8,11-13H,2,5H2,1H3.
What are the key properties of 1-ethyl-2,3-dihydro-1H-isoindole-5,6-diol?
1-ethyl-2,3-dihydro-1H-isoindole-5,6-diol has a molecular weight of 179.22 g/mol, XLogP of 1.65, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-dihydro-1H-isoindole-5,6-diol is sourced from PubChem (CID 22166036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).