7-ethoxy-6-methyl-2H-isoquinoline-3,5,8-trione

C12H11NO4 — CID 134912784

IUPAC7-ethoxy-6-methyl-2H-isoquinoline-3,5,8-trione
SMILESCCOC1=C(C)C(=O)c2cc(=O)[nH]cc2C1=O
InChIInChI=1S/C12H11NO4/c1-3-17-12-6(2)10(15)7-4-9(14)13-5-8(7)11(12)16/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyHGZJLONVZSTWKQ-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.06
Rot. Bonds2

About 7-ethoxy-6-methyl-2H-isoquinoline-3,5,8-trione

7-ethoxy-6-methyl-2H-isoquinoline-3,5,8-trione (PubChem CID 134912784) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 7-ethoxy-6-methyl-2H-isoquinoline-3,5,8-trione.

Molecular Properties

Compound Name7-ethoxy-6-methyl-2H-isoquinoline-3,5,8-trione
PubChem CID134912784
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name7-ethoxy-6-methyl-2H-isoquinoline-3,5,8-trione
SMILESCCOC1=C(C)C(=O)c2cc(=O)[nH]cc2C1=O
InChIInChI=1S/C12H11NO4/c1-3-17-12-6(2)10(15)7-4-9(14)13-5-8(7)11(12)16/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyHGZJLONVZSTWKQ-UHFFFAOYSA-N
XLogP1.06
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.06
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 7-ethoxy-6-methyl-2H-isoquinoline-3,5,8-trione?
The IUPAC name of 7-ethoxy-6-methyl-2H-isoquinoline-3,5,8-trione (CID 134912784) is 7-ethoxy-6-methyl-2H-isoquinoline-3,5,8-trione.
What is the SMILES notation for 7-ethoxy-6-methyl-2H-isoquinoline-3,5,8-trione?
The canonical SMILES for 7-ethoxy-6-methyl-2H-isoquinoline-3,5,8-trione is CCOC1=C(C)C(=O)c2cc(=O)[nH]cc2C1=O.
What is the InChIKey of 7-ethoxy-6-methyl-2H-isoquinoline-3,5,8-trione?
The InChIKey is HGZJLONVZSTWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-3-17-12-6(2)10(15)7-4-9(14)13-5-8(7)11(12)16/h4-5H,3H2,1-2H3,(H,13,14).
What are the key properties of 7-ethoxy-6-methyl-2H-isoquinoline-3,5,8-trione?
7-ethoxy-6-methyl-2H-isoquinoline-3,5,8-trione has a molecular weight of 233.22 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-6-methyl-2H-isoquinoline-3,5,8-trione is sourced from PubChem (CID 134912784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).