2-ethyl-1,3-dihydroisoindole-5,6-diol

C10H13NO2 — CID 22365543

IUPAC2-ethyl-1,3-dihydroisoindole-5,6-diol
SMILESCCN1Cc2cc(O)c(O)cc2C1
InChIInChI=1S/C10H13NO2/c1-2-11-5-7-3-9(12)10(13)4-8(7)6-11/h3-4,12-13H,2,5-6H2,1H3
InChIKeyWCGJFHBQKUKUSK-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.43
Rot. Bonds1

About 2-ethyl-1,3-dihydroisoindole-5,6-diol

2-ethyl-1,3-dihydroisoindole-5,6-diol (PubChem CID 22365543) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-ethyl-1,3-dihydroisoindole-5,6-diol.

Molecular Properties

Compound Name2-ethyl-1,3-dihydroisoindole-5,6-diol
PubChem CID22365543
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-ethyl-1,3-dihydroisoindole-5,6-diol
SMILESCCN1Cc2cc(O)c(O)cc2C1
InChIInChI=1S/C10H13NO2/c1-2-11-5-7-3-9(12)10(13)4-8(7)6-11/h3-4,12-13H,2,5-6H2,1H3
InChIKeyWCGJFHBQKUKUSK-UHFFFAOYSA-N
XLogP1.43
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.43
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3-dihydroisoindole-5,6-diol?
The IUPAC name of 2-ethyl-1,3-dihydroisoindole-5,6-diol (CID 22365543) is 2-ethyl-1,3-dihydroisoindole-5,6-diol.
What is the SMILES notation for 2-ethyl-1,3-dihydroisoindole-5,6-diol?
The canonical SMILES for 2-ethyl-1,3-dihydroisoindole-5,6-diol is CCN1Cc2cc(O)c(O)cc2C1.
What is the InChIKey of 2-ethyl-1,3-dihydroisoindole-5,6-diol?
The InChIKey is WCGJFHBQKUKUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-11-5-7-3-9(12)10(13)4-8(7)6-11/h3-4,12-13H,2,5-6H2,1H3.
What are the key properties of 2-ethyl-1,3-dihydroisoindole-5,6-diol?
2-ethyl-1,3-dihydroisoindole-5,6-diol has a molecular weight of 179.22 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-dihydroisoindole-5,6-diol is sourced from PubChem (CID 22365543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).