3-methyl-4-propyl-1H-quinoline-2,5,8-trione

C13H13NO3 — CID 11831264

IUPAC3-methyl-4-propyl-1H-quinoline-2,5,8-trione
SMILESCCCc1c2c([nH]c(=O)c1C)C(=O)C=CC2=O
InChIInChI=1S/C13H13NO3/c1-3-4-8-7(2)13(17)14-12-10(16)6-5-9(15)11(8)12/h5-6H,3-4H2,1-2H3,(H,14,17)
InChIKeySHLVRCRDRXUNHZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.57
Rot. Bonds2

About 3-methyl-4-propyl-1H-quinoline-2,5,8-trione

3-methyl-4-propyl-1H-quinoline-2,5,8-trione (PubChem CID 11831264) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-methyl-4-propyl-1H-quinoline-2,5,8-trione.

Molecular Properties

Compound Name3-methyl-4-propyl-1H-quinoline-2,5,8-trione
PubChem CID11831264
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-methyl-4-propyl-1H-quinoline-2,5,8-trione
SMILESCCCc1c2c([nH]c(=O)c1C)C(=O)C=CC2=O
InChIInChI=1S/C13H13NO3/c1-3-4-8-7(2)13(17)14-12-10(16)6-5-9(15)11(8)12/h5-6H,3-4H2,1-2H3,(H,14,17)
InChIKeySHLVRCRDRXUNHZ-UHFFFAOYSA-N
XLogP1.57
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-4-propyl-1H-quinoline-2,5,8-trione?
The IUPAC name of 3-methyl-4-propyl-1H-quinoline-2,5,8-trione (CID 11831264) is 3-methyl-4-propyl-1H-quinoline-2,5,8-trione.
What is the SMILES notation for 3-methyl-4-propyl-1H-quinoline-2,5,8-trione?
The canonical SMILES for 3-methyl-4-propyl-1H-quinoline-2,5,8-trione is CCCc1c2c([nH]c(=O)c1C)C(=O)C=CC2=O.
What is the InChIKey of 3-methyl-4-propyl-1H-quinoline-2,5,8-trione?
The InChIKey is SHLVRCRDRXUNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-4-8-7(2)13(17)14-12-10(16)6-5-9(15)11(8)12/h5-6H,3-4H2,1-2H3,(H,14,17).
What are the key properties of 3-methyl-4-propyl-1H-quinoline-2,5,8-trione?
3-methyl-4-propyl-1H-quinoline-2,5,8-trione has a molecular weight of 231.25 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propyl-1H-quinoline-2,5,8-trione is sourced from PubChem (CID 11831264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).