6-(2-hydroxyethylamino)isoquinoline-5,8-dione

C11H10N2O3 — CID 45093493

IUPAC6-(2-hydroxyethylamino)isoquinoline-5,8-dione
SMILESO=C1C=C(NCCO)C(=O)c2ccncc21
InChIInChI=1S/C11H10N2O3/c14-4-3-13-9-5-10(15)8-6-12-2-1-7(8)11(9)16/h1-2,5-6,13-14H,3-4H2
InChIKeyQULVWSQGFZXIER-UHFFFAOYSA-N
MW218.21 g/mol
LogP-0.07
Rot. Bonds3

About 6-(2-hydroxyethylamino)isoquinoline-5,8-dione

6-(2-hydroxyethylamino)isoquinoline-5,8-dione (PubChem CID 45093493) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 6-(2-hydroxyethylamino)isoquinoline-5,8-dione.

Molecular Properties

Compound Name6-(2-hydroxyethylamino)isoquinoline-5,8-dione
PubChem CID45093493
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name6-(2-hydroxyethylamino)isoquinoline-5,8-dione
SMILESO=C1C=C(NCCO)C(=O)c2ccncc21
InChIInChI=1S/C11H10N2O3/c14-4-3-13-9-5-10(15)8-6-12-2-1-7(8)11(9)16/h1-2,5-6,13-14H,3-4H2
InChIKeyQULVWSQGFZXIER-UHFFFAOYSA-N
XLogP-0.07
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethylamino)isoquinoline-5,8-dione?
The IUPAC name of 6-(2-hydroxyethylamino)isoquinoline-5,8-dione (CID 45093493) is 6-(2-hydroxyethylamino)isoquinoline-5,8-dione.
What is the SMILES notation for 6-(2-hydroxyethylamino)isoquinoline-5,8-dione?
The canonical SMILES for 6-(2-hydroxyethylamino)isoquinoline-5,8-dione is O=C1C=C(NCCO)C(=O)c2ccncc21.
What is the InChIKey of 6-(2-hydroxyethylamino)isoquinoline-5,8-dione?
The InChIKey is QULVWSQGFZXIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-4-3-13-9-5-10(15)8-6-12-2-1-7(8)11(9)16/h1-2,5-6,13-14H,3-4H2.
What are the key properties of 6-(2-hydroxyethylamino)isoquinoline-5,8-dione?
6-(2-hydroxyethylamino)isoquinoline-5,8-dione has a molecular weight of 218.21 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethylamino)isoquinoline-5,8-dione is sourced from PubChem (CID 45093493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).