(5S,6R)-5,6-dideuterioquinoline-5,6-diol

C9H9NO2 — CID 100921923

IUPAC(5S,6R)-5,6-dideuterioquinoline-5,6-diol
SMILES[2H][C@]1(O)c2cccnc2C=C[C@@]1([2H])O
InChIInChI=1S/C9H9NO2/c11-8-4-3-7-6(9(8)12)2-1-5-10-7/h1-5,8-9,11-12H/t8-,9+/m1/s1/i8D,9D
InChIKeyRXMLUIZBBRMXFQ-WOPNSLFMSA-N
MW165.19 g/mol
LogP0.50
Rot. Bonds

About (5S,6R)-5,6-dideuterioquinoline-5,6-diol

(5S,6R)-5,6-dideuterioquinoline-5,6-diol (PubChem CID 100921923) has the molecular formula C9H9NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is (5S,6R)-5,6-dideuterioquinoline-5,6-diol.

Molecular Properties

Compound Name(5S,6R)-5,6-dideuterioquinoline-5,6-diol
PubChem CID100921923
Molecular FormulaC9H9NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name(5S,6R)-5,6-dideuterioquinoline-5,6-diol
SMILES[2H][C@]1(O)c2cccnc2C=C[C@@]1([2H])O
InChIInChI=1S/C9H9NO2/c11-8-4-3-7-6(9(8)12)2-1-5-10-7/h1-5,8-9,11-12H/t8-,9+/m1/s1/i8D,9D
InChIKeyRXMLUIZBBRMXFQ-WOPNSLFMSA-N
XLogP0.50
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,6R)-5,6-dideuterioquinoline-5,6-diol
CID 10607125
1a,7b-dideuteriooxireno[2,3-f]quinoline
CID 100921913
5H-cyclohepta[b]pyridin-5-ol
CID 123855749
5,6-dihydroquinolin-5-ol
CID 45079815
(5S)-5-methyl-5H-cyclohepta[b]pyridine
CID 143833793
ethane;7-methyl-7H-cyclohepta[b]pyridine
CID 143091378
1,4-dihydro-1,8-naphthyridin-4-ol
CID 174253048
1,2-dihydro-1,8-naphthyridin-2-ol
CID 167227347
5,6-dihydro-1,6-naphthyridine-5-carbaldehyde;hydron
CID 174663782
(5R,6R)-6-chloro-5,6-dihydro-1,10-phenanthrolin-5-ol
CID 15356186
5,6-dimethyl-5H-cyclopenta[b]pyridine
CID 12646115
(5S)-5H-chromeno[2,3-b]pyridin-5-ol
CID 51374273

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5,6-dideuterioquinoline-5,6-diol?
The IUPAC name of (5S,6R)-5,6-dideuterioquinoline-5,6-diol (CID 100921923) is (5S,6R)-5,6-dideuterioquinoline-5,6-diol.
What is the SMILES notation for (5S,6R)-5,6-dideuterioquinoline-5,6-diol?
The canonical SMILES for (5S,6R)-5,6-dideuterioquinoline-5,6-diol is [2H][C@]1(O)c2cccnc2C=C[C@@]1([2H])O.
What is the InChIKey of (5S,6R)-5,6-dideuterioquinoline-5,6-diol?
The InChIKey is RXMLUIZBBRMXFQ-WOPNSLFMSA-N. The full InChI is InChI=1S/C9H9NO2/c11-8-4-3-7-6(9(8)12)2-1-5-10-7/h1-5,8-9,11-12H/t8-,9+/m1/s1/i8D,9D.
What are the key properties of (5S,6R)-5,6-dideuterioquinoline-5,6-diol?
(5S,6R)-5,6-dideuterioquinoline-5,6-diol has a molecular weight of 165.19 g/mol, XLogP of 0.50, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5,6-dideuterioquinoline-5,6-diol is sourced from PubChem (CID 100921923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).