2,2,4-trimethylquinolin-6-one

C12H13NO — CID 6451639

IUPAC2,2,4-trimethylquinolin-6-one
SMILESCC1=CC(C)(C)N=C2C=CC(=O)C=C12
InChIInChI=1S/C12H13NO/c1-8-7-12(2,3)13-11-5-4-9(14)6-10(8)11/h4-7H,1-3H3
InChIKeyJPOWOWQYHLDQDB-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.23
Rot. Bonds

About 2,2,4-trimethylquinolin-6-one

2,2,4-trimethylquinolin-6-one (PubChem CID 6451639) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2,2,4-trimethylquinolin-6-one.

Molecular Properties

Compound Name2,2,4-trimethylquinolin-6-one
PubChem CID6451639
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2,2,4-trimethylquinolin-6-one
SMILESCC1=CC(C)(C)N=C2C=CC(=O)C=C12
InChIInChI=1S/C12H13NO/c1-8-7-12(2,3)13-11-5-4-9(14)6-10(8)11/h4-7H,1-3H3
InChIKeyJPOWOWQYHLDQDB-UHFFFAOYSA-N
XLogP2.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylquinolin-6-one?
The IUPAC name of 2,2,4-trimethylquinolin-6-one (CID 6451639) is 2,2,4-trimethylquinolin-6-one.
What is the SMILES notation for 2,2,4-trimethylquinolin-6-one?
The canonical SMILES for 2,2,4-trimethylquinolin-6-one is CC1=CC(C)(C)N=C2C=CC(=O)C=C12.
What is the InChIKey of 2,2,4-trimethylquinolin-6-one?
The InChIKey is JPOWOWQYHLDQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-8-7-12(2,3)13-11-5-4-9(14)6-10(8)11/h4-7H,1-3H3.
What are the key properties of 2,2,4-trimethylquinolin-6-one?
2,2,4-trimethylquinolin-6-one has a molecular weight of 187.24 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylquinolin-6-one is sourced from PubChem (CID 6451639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).