2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-diol

C8H11NO3 — CID 54399008

IUPAC2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1O)CCCC2
InChIInChI=1S/C8H11NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h10-12H,1-4H2
InChIKeyVMBNVWVSZSSDJP-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.02
Rot. Bonds

About 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-diol

2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 54399008) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID54399008
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1O)CCCC2
InChIInChI=1S/C8H11NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h10-12H,1-4H2
InChIKeyVMBNVWVSZSSDJP-UHFFFAOYSA-N
XLogP1.02
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5,6,7-tetrahydro-2H-isoindole-1,3-diol
CID 53631539
(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
CID 90800565
(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate
CID 123837008
2-Methyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 12842415
2-Ethyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53685548
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butanoic acid
CID 53714698
2-(4-Bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53721158
4-Azatricyclo[5.4.2.02,6]trideca-2,5-diene-3,5-diol
CID 53723503
2-Hydroxy-4,7-dimethylideneisoindole-1,3-diol
CID 53738455
2-(2-Hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53743516
2-Ethoxy-4,5-dihydroisoindole-1,3-diol
CID 53745601
2-Ethenoxy-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53767692

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 54399008) is 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1O)CCCC2.
What is the InChIKey of 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is VMBNVWVSZSSDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h10-12H,1-4H2.
What are the key properties of 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 169.18 g/mol, XLogP of 1.02, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 54399008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).