6-deuterio-2,3,4,5-tetrahydro-1H-isoquinoline-6,7-diol

C9H13NO2 — CID 175897394

IUPAC6-deuterio-2,3,4,5-tetrahydro-1H-isoquinoline-6,7-diol
SMILES[2H]C1(O)CC2=C(C=C1O)CNCC2
InChIInChI=1S/C9H13NO2/c11-8-3-6-1-2-10-5-7(6)4-9(8)12/h4,8,10-12H,1-3,5H2/i8D
InChIKeyJGTRFZHMSDXVJF-BNEYPBHNSA-N
MW168.21 g/mol
LogP0.48
Rot. Bonds

About 6-deuterio-2,3,4,5-tetrahydro-1H-isoquinoline-6,7-diol

6-deuterio-2,3,4,5-tetrahydro-1H-isoquinoline-6,7-diol (PubChem CID 175897394) has the molecular formula C9H13NO2 and a molecular weight of 168.21 g/mol. Its IUPAC name is 6-deuterio-2,3,4,5-tetrahydro-1H-isoquinoline-6,7-diol.

Molecular Properties

Compound Name6-deuterio-2,3,4,5-tetrahydro-1H-isoquinoline-6,7-diol
PubChem CID175897394
Molecular FormulaC9H13NO2
Molecular Weight168.21 g/mol
Exact Mass168.10
IUPAC Name6-deuterio-2,3,4,5-tetrahydro-1H-isoquinoline-6,7-diol
SMILES[2H]C1(O)CC2=C(C=C1O)CNCC2
InChIInChI=1S/C9H13NO2/c11-8-3-6-1-2-10-5-7(6)4-9(8)12/h4,8,10-12H,1-3,5H2/i8D
InChIKeyJGTRFZHMSDXVJF-BNEYPBHNSA-N
XLogP0.48
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-deuterio-2,3,4,5-tetrahydro-1H-isoquinoline-6,7-diol?
The IUPAC name of 6-deuterio-2,3,4,5-tetrahydro-1H-isoquinoline-6,7-diol (CID 175897394) is 6-deuterio-2,3,4,5-tetrahydro-1H-isoquinoline-6,7-diol.
What is the SMILES notation for 6-deuterio-2,3,4,5-tetrahydro-1H-isoquinoline-6,7-diol?
The canonical SMILES for 6-deuterio-2,3,4,5-tetrahydro-1H-isoquinoline-6,7-diol is [2H]C1(O)CC2=C(C=C1O)CNCC2.
What is the InChIKey of 6-deuterio-2,3,4,5-tetrahydro-1H-isoquinoline-6,7-diol?
The InChIKey is JGTRFZHMSDXVJF-BNEYPBHNSA-N. The full InChI is InChI=1S/C9H13NO2/c11-8-3-6-1-2-10-5-7(6)4-9(8)12/h4,8,10-12H,1-3,5H2/i8D.
What are the key properties of 6-deuterio-2,3,4,5-tetrahydro-1H-isoquinoline-6,7-diol?
6-deuterio-2,3,4,5-tetrahydro-1H-isoquinoline-6,7-diol has a molecular weight of 168.21 g/mol, XLogP of 0.48, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-deuterio-2,3,4,5-tetrahydro-1H-isoquinoline-6,7-diol is sourced from PubChem (CID 175897394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).