5-hydroxy-2,3-dihydro-1H-indol-1-ium-6-olate

C8H9NO2 — CID 177476721

IUPAC5-hydroxy-2,3-dihydro-1H-indol-1-ium-6-olate
SMILES[O-]c1cc2c(cc1O)CC[NH2+]2
InChIInChI=1S/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2
InChIKeyVGSVNUGKHOVSPK-UHFFFAOYSA-N
MW151.16 g/mol
LogP-0.78
Rot. Bonds

About 5-hydroxy-2,3-dihydro-1H-indol-1-ium-6-olate

5-hydroxy-2,3-dihydro-1H-indol-1-ium-6-olate (PubChem CID 177476721) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 5-hydroxy-2,3-dihydro-1H-indol-1-ium-6-olate.

Molecular Properties

Compound Name5-hydroxy-2,3-dihydro-1H-indol-1-ium-6-olate
PubChem CID177476721
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name5-hydroxy-2,3-dihydro-1H-indol-1-ium-6-olate
SMILES[O-]c1cc2c(cc1O)CC[NH2+]2
InChIInChI=1S/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2
InChIKeyVGSVNUGKHOVSPK-UHFFFAOYSA-N
XLogP-0.78
TPSA59.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,3-dihydro-1H-indol-1-ium-6-olate?
The IUPAC name of 5-hydroxy-2,3-dihydro-1H-indol-1-ium-6-olate (CID 177476721) is 5-hydroxy-2,3-dihydro-1H-indol-1-ium-6-olate.
What is the SMILES notation for 5-hydroxy-2,3-dihydro-1H-indol-1-ium-6-olate?
The canonical SMILES for 5-hydroxy-2,3-dihydro-1H-indol-1-ium-6-olate is [O-]c1cc2c(cc1O)CC[NH2+]2.
What is the InChIKey of 5-hydroxy-2,3-dihydro-1H-indol-1-ium-6-olate?
The InChIKey is VGSVNUGKHOVSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2.
What are the key properties of 5-hydroxy-2,3-dihydro-1H-indol-1-ium-6-olate?
5-hydroxy-2,3-dihydro-1H-indol-1-ium-6-olate has a molecular weight of 151.16 g/mol, XLogP of -0.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,3-dihydro-1H-indol-1-ium-6-olate is sourced from PubChem (CID 177476721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).