3,4-dihydro-2H-isoquinoline-1,1-diol

C9H11NO2 — CID 69168957

IUPAC3,4-dihydro-2H-isoquinoline-1,1-diol
SMILESOC1(O)NCCc2ccccc21
InChIInChI=1S/C9H11NO2/c11-9(12)8-4-2-1-3-7(8)5-6-10-9/h1-4,10-12H,5-6H2
InChIKeyOIOHJIMTMVBOHK-UHFFFAOYSA-N
MW165.19 g/mol
LogP-0.07
Rot. Bonds

About 3,4-dihydro-2H-isoquinoline-1,1-diol

3,4-dihydro-2H-isoquinoline-1,1-diol (PubChem CID 69168957) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3,4-dihydro-2H-isoquinoline-1,1-diol.

Molecular Properties

Compound Name3,4-dihydro-2H-isoquinoline-1,1-diol
PubChem CID69168957
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3,4-dihydro-2H-isoquinoline-1,1-diol
SMILESOC1(O)NCCc2ccccc21
InChIInChI=1S/C9H11NO2/c11-9(12)8-4-2-1-3-7(8)5-6-10-9/h1-4,10-12H,5-6H2
InChIKeyOIOHJIMTMVBOHK-UHFFFAOYSA-N
XLogP-0.07
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-isoquinoline-1,1-diol?
The IUPAC name of 3,4-dihydro-2H-isoquinoline-1,1-diol (CID 69168957) is 3,4-dihydro-2H-isoquinoline-1,1-diol.
What is the SMILES notation for 3,4-dihydro-2H-isoquinoline-1,1-diol?
The canonical SMILES for 3,4-dihydro-2H-isoquinoline-1,1-diol is OC1(O)NCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-isoquinoline-1,1-diol?
The InChIKey is OIOHJIMTMVBOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-9(12)8-4-2-1-3-7(8)5-6-10-9/h1-4,10-12H,5-6H2.
What are the key properties of 3,4-dihydro-2H-isoquinoline-1,1-diol?
3,4-dihydro-2H-isoquinoline-1,1-diol has a molecular weight of 165.19 g/mol, XLogP of -0.07, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-isoquinoline-1,1-diol is sourced from PubChem (CID 69168957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).