3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1-methylquinolin-2-one

C16H19NO3 — CID 162878711

IUPAC3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1-methylquinolin-2-one
SMILESCOc1c(CC2OC2(C)C)c(=O)n(C)c2ccccc12
InChIInChI=1S/C16H19NO3/c1-16(2)13(20-16)9-11-14(19-4)10-7-5-6-8-12(10)17(3)15(11)18/h5-8,13H,9H2,1-4H3
InChIKeyGWFLSQRGTYKCII-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.27
Rot. Bonds3

About 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1-methylquinolin-2-one

3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1-methylquinolin-2-one (PubChem CID 162878711) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1-methylquinolin-2-one
PubChem CID162878711
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1-methylquinolin-2-one
SMILESCOc1c(CC2OC2(C)C)c(=O)n(C)c2ccccc12
InChIInChI=1S/C16H19NO3/c1-16(2)13(20-16)9-11-14(19-4)10-7-5-6-8-12(10)17(3)15(11)18/h5-8,13H,9H2,1-4H3
InChIKeyGWFLSQRGTYKCII-UHFFFAOYSA-N
XLogP2.27
TPSA43.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1-methylquinolin-2-one?
The IUPAC name of 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1-methylquinolin-2-one (CID 162878711) is 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1-methylquinolin-2-one is COc1c(CC2OC2(C)C)c(=O)n(C)c2ccccc12.
What is the InChIKey of 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1-methylquinolin-2-one?
The InChIKey is GWFLSQRGTYKCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(2)13(20-16)9-11-14(19-4)10-7-5-6-8-12(10)17(3)15(11)18/h5-8,13H,9H2,1-4H3.
What are the key properties of 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1-methylquinolin-2-one?
3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1-methylquinolin-2-one has a molecular weight of 273.33 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1-methylquinolin-2-one is sourced from PubChem (CID 162878711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).