7-(2-hydroxyethylamino)isoquinoline-5,8-dione

C11H10N2O3 — CID 2598

IUPAC7-(2-hydroxyethylamino)isoquinoline-5,8-dione
SMILESO=C1C=C(NCCO)C(=O)c2cnccc21
InChIInChI=1S/C11H10N2O3/c14-4-3-13-9-5-10(15)7-1-2-12-6-8(7)11(9)16/h1-2,5-6,13-14H,3-4H2
InChIKeyJPUNXFPVVKDHNP-UHFFFAOYSA-N
MW218.21 g/mol
LogP-0.07
Rot. Bonds3

About 7-(2-hydroxyethylamino)isoquinoline-5,8-dione

7-(2-hydroxyethylamino)isoquinoline-5,8-dione (PubChem CID 2598) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 7-(2-hydroxyethylamino)isoquinoline-5,8-dione.

Molecular Properties

Compound Name7-(2-hydroxyethylamino)isoquinoline-5,8-dione
PubChem CID2598
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name7-(2-hydroxyethylamino)isoquinoline-5,8-dione
SMILESO=C1C=C(NCCO)C(=O)c2cnccc21
InChIInChI=1S/C11H10N2O3/c14-4-3-13-9-5-10(15)7-1-2-12-6-8(7)11(9)16/h1-2,5-6,13-14H,3-4H2
InChIKeyJPUNXFPVVKDHNP-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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Related Compounds

6-(Phenylamino)-5,8-quinolinedione
CID 3976
5,8-Isoquinolinedione
CID 5766
Caulibugulone B
CID 2596
Mansouramycin A
CID 44614384
Gangamicin
CID 99132
N-(2-hydroxyethyl)nicotinamide
CID 72663
N-Hydroxyethylisonicotinamide
CID 73327
Caulibugulone C
CID 2597
3-Methyl-7-(methylamino)isoquinoline-5,8-dione
CID 21818908
7-(Chloroamino)-3-methylisoquinoline-5,8-dione
CID 46879288
5,8-Quinolinedione, 6-((3-dibutylamino)propyl)amino-
CID 99151
7-Aminoquinoline-5,8-dione
CID 253688

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethylamino)isoquinoline-5,8-dione?
The IUPAC name of 7-(2-hydroxyethylamino)isoquinoline-5,8-dione (CID 2598) is 7-(2-hydroxyethylamino)isoquinoline-5,8-dione.
What is the SMILES notation for 7-(2-hydroxyethylamino)isoquinoline-5,8-dione?
The canonical SMILES for 7-(2-hydroxyethylamino)isoquinoline-5,8-dione is O=C1C=C(NCCO)C(=O)c2cnccc21.
What is the InChIKey of 7-(2-hydroxyethylamino)isoquinoline-5,8-dione?
The InChIKey is JPUNXFPVVKDHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-4-3-13-9-5-10(15)7-1-2-12-6-8(7)11(9)16/h1-2,5-6,13-14H,3-4H2.
What are the key properties of 7-(2-hydroxyethylamino)isoquinoline-5,8-dione?
7-(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 7-(2-hydroxyethylamino)isoquinoline-5,8-dione is sourced from PubChem (CID 2598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).