3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione

C12H13NO3 — CID 2785100

IUPAC3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione
SMILESCCC1(O)C(=O)c2ccccc2N(C)C1=O
InChIInChI=1S/C12H13NO3/c1-3-12(16)10(14)8-6-4-5-7-9(8)13(2)11(12)15/h4-7,16H,3H2,1-2H3
InChIKeyZDEVARQUSQCROC-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.99
Rot. Bonds1

About 3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione

3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione (PubChem CID 2785100) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione.

Molecular Properties

Compound Name3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione
PubChem CID2785100
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione
SMILESCCC1(O)C(=O)c2ccccc2N(C)C1=O
InChIInChI=1S/C12H13NO3/c1-3-12(16)10(14)8-6-4-5-7-9(8)13(2)11(12)15/h4-7,16H,3H2,1-2H3
InChIKeyZDEVARQUSQCROC-UHFFFAOYSA-N
XLogP0.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione?
The IUPAC name of 3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione (CID 2785100) is 3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione.
What is the SMILES notation for 3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione?
The canonical SMILES for 3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione is CCC1(O)C(=O)c2ccccc2N(C)C1=O.
What is the InChIKey of 3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione?
The InChIKey is ZDEVARQUSQCROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-12(16)10(14)8-6-4-5-7-9(8)13(2)11(12)15/h4-7,16H,3H2,1-2H3.
What are the key properties of 3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione?
3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione has a molecular weight of 219.24 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione is sourced from PubChem (CID 2785100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).