5,8-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one

C9H9NO3 — CID 117046400

IUPAC5,8-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2c(O)ccc(O)c21
InChIInChI=1S/C9H9NO3/c11-6-1-2-7(12)8-5(6)3-4-10-9(8)13/h1-2,11-12H,3-4H2,(H,10,13)
InChIKeyPTUVUVXNMOJJBJ-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.38
Rot. Bonds

About 5,8-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one

5,8-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 117046400) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 5,8-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5,8-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID117046400
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name5,8-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2c(O)ccc(O)c21
InChIInChI=1S/C9H9NO3/c11-6-1-2-7(12)8-5(6)3-4-10-9(8)13/h1-2,11-12H,3-4H2,(H,10,13)
InChIKeyPTUVUVXNMOJJBJ-UHFFFAOYSA-N
XLogP0.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5,8-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one (CID 117046400) is 5,8-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5,8-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5,8-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2c(O)ccc(O)c21.
What is the InChIKey of 5,8-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is PTUVUVXNMOJJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-6-1-2-7(12)8-5(6)3-4-10-9(8)13/h1-2,11-12H,3-4H2,(H,10,13).
What are the key properties of 5,8-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one?
5,8-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 179.18 g/mol, XLogP of 0.38, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 117046400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).