7-(methylamino)isoquinoline-5,8-dione

C10H8N2O2 — CID 2595

IUPAC7-(methylamino)isoquinoline-5,8-dione
SMILESCNC1=CC(=O)c2ccncc2C1=O
InChIInChI=1S/C10H8N2O2/c1-11-8-4-9(13)6-2-3-12-5-7(6)10(8)14/h2-5,11H,1H3
InChIKeyPETJKYHAQBWMDY-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.56
Rot. Bonds1

About 7-(methylamino)isoquinoline-5,8-dione

7-(methylamino)isoquinoline-5,8-dione (PubChem CID 2595) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 7-(methylamino)isoquinoline-5,8-dione.

Molecular Properties

Compound Name7-(methylamino)isoquinoline-5,8-dione
PubChem CID2595
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name7-(methylamino)isoquinoline-5,8-dione
SMILESCNC1=CC(=O)c2ccncc2C1=O
InChIInChI=1S/C10H8N2O2/c1-11-8-4-9(13)6-2-3-12-5-7(6)10(8)14/h2-5,11H,1H3
InChIKeyPETJKYHAQBWMDY-UHFFFAOYSA-N
XLogP0.56
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(methylamino)isoquinoline-5,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Acetylpyridine
CID 9589
4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanone
CID 47289
N'-Methylnicotinamide
CID 64950
Piroximone
CID 55263
6-(Phenylamino)-5,8-quinolinedione
CID 3976
Nicotinanilide
CID 74463
3-Acetyl-6-methylpyridine
CID 95292
1-(4-Pyridinyl)-1-propanone
CID 74343
5,8-Isoquinolinedione
CID 5766
2-Acetyl-4-methylpyridine
CID 564760
Kdoam-25
CID 91810435
Ethanedione, di-3-pyridinyl-
CID 260384

Frequently Asked Questions

What is the IUPAC name of 7-(methylamino)isoquinoline-5,8-dione?
The IUPAC name of 7-(methylamino)isoquinoline-5,8-dione (CID 2595) is 7-(methylamino)isoquinoline-5,8-dione.
What is the SMILES notation for 7-(methylamino)isoquinoline-5,8-dione?
The canonical SMILES for 7-(methylamino)isoquinoline-5,8-dione is CNC1=CC(=O)c2ccncc2C1=O.
What is the InChIKey of 7-(methylamino)isoquinoline-5,8-dione?
The InChIKey is PETJKYHAQBWMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-11-8-4-9(13)6-2-3-12-5-7(6)10(8)14/h2-5,11H,1H3.
What are the key properties of 7-(methylamino)isoquinoline-5,8-dione?
7-(methylamino)isoquinoline-5,8-dione has a molecular weight of 188.19 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methylamino)isoquinoline-5,8-dione is sourced from PubChem (CID 2595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).