3,4-dimethyl-7-(methylamino)isoquinoline-5,8-dione

C12H12N2O2 — CID 44614384

IUPAC3,4-dimethyl-7-(methylamino)isoquinoline-5,8-dione
SMILESCNC1=CC(=O)c2c(cnc(C)c2C)C1=O
InChIInChI=1S/C12H12N2O2/c1-6-7(2)14-5-8-11(6)10(15)4-9(13-3)12(8)16/h4-5,13H,1-3H3
InChIKeySDLNCVBYFYLESJ-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.18
Rot. Bonds1

About 3,4-dimethyl-7-(methylamino)isoquinoline-5,8-dione

3,4-dimethyl-7-(methylamino)isoquinoline-5,8-dione (PubChem CID 44614384) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3,4-dimethyl-7-(methylamino)isoquinoline-5,8-dione.

Molecular Properties

Compound Name3,4-dimethyl-7-(methylamino)isoquinoline-5,8-dione
PubChem CID44614384
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3,4-dimethyl-7-(methylamino)isoquinoline-5,8-dione
SMILESCNC1=CC(=O)c2c(cnc(C)c2C)C1=O
InChIInChI=1S/C12H12N2O2/c1-6-7(2)14-5-8-11(6)10(15)4-9(13-3)12(8)16/h4-5,13H,1-3H3
InChIKeySDLNCVBYFYLESJ-UHFFFAOYSA-N
XLogP1.18
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,4-dimethyl-7-(methylamino)isoquinoline-5,8-dione?
The IUPAC name of 3,4-dimethyl-7-(methylamino)isoquinoline-5,8-dione (CID 44614384) is 3,4-dimethyl-7-(methylamino)isoquinoline-5,8-dione.
What is the SMILES notation for 3,4-dimethyl-7-(methylamino)isoquinoline-5,8-dione?
The canonical SMILES for 3,4-dimethyl-7-(methylamino)isoquinoline-5,8-dione is CNC1=CC(=O)c2c(cnc(C)c2C)C1=O.
What is the InChIKey of 3,4-dimethyl-7-(methylamino)isoquinoline-5,8-dione?
The InChIKey is SDLNCVBYFYLESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-6-7(2)14-5-8-11(6)10(15)4-9(13-3)12(8)16/h4-5,13H,1-3H3.
What are the key properties of 3,4-dimethyl-7-(methylamino)isoquinoline-5,8-dione?
3,4-dimethyl-7-(methylamino)isoquinoline-5,8-dione has a molecular weight of 216.24 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-(methylamino)isoquinoline-5,8-dione is sourced from PubChem (CID 44614384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).