(1-methyl-2-oxo-3-prop-2-enylquinolin-4-yl) acetate

C15H15NO3 — CID 822429

IUPAC(1-methyl-2-oxo-3-prop-2-enylquinolin-4-yl) acetate
SMILESC=CCc1c(OC(C)=O)c2ccccc2n(C)c1=O
InChIInChI=1S/C15H15NO3/c1-4-7-12-14(19-10(2)17)11-8-5-6-9-13(11)16(3)15(12)18/h4-6,8-9H,1,7H2,2-3H3
InChIKeyWMWQEQLPUAZBBM-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.19
Rot. Bonds3

About (1-methyl-2-oxo-3-prop-2-enylquinolin-4-yl) acetate

(1-methyl-2-oxo-3-prop-2-enylquinolin-4-yl) acetate (PubChem CID 822429) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is (1-methyl-2-oxo-3-prop-2-enylquinolin-4-yl) acetate.

Molecular Properties

Compound Name(1-methyl-2-oxo-3-prop-2-enylquinolin-4-yl) acetate
PubChem CID822429
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name(1-methyl-2-oxo-3-prop-2-enylquinolin-4-yl) acetate
SMILESC=CCc1c(OC(C)=O)c2ccccc2n(C)c1=O
InChIInChI=1S/C15H15NO3/c1-4-7-12-14(19-10(2)17)11-8-5-6-9-13(11)16(3)15(12)18/h4-6,8-9H,1,7H2,2-3H3
InChIKeyWMWQEQLPUAZBBM-UHFFFAOYSA-N
XLogP2.19
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-oxo-3-prop-2-enylquinolin-4-yl) acetate?
The IUPAC name of (1-methyl-2-oxo-3-prop-2-enylquinolin-4-yl) acetate (CID 822429) is (1-methyl-2-oxo-3-prop-2-enylquinolin-4-yl) acetate.
What is the SMILES notation for (1-methyl-2-oxo-3-prop-2-enylquinolin-4-yl) acetate?
The canonical SMILES for (1-methyl-2-oxo-3-prop-2-enylquinolin-4-yl) acetate is C=CCc1c(OC(C)=O)c2ccccc2n(C)c1=O.
What is the InChIKey of (1-methyl-2-oxo-3-prop-2-enylquinolin-4-yl) acetate?
The InChIKey is WMWQEQLPUAZBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-4-7-12-14(19-10(2)17)11-8-5-6-9-13(11)16(3)15(12)18/h4-6,8-9H,1,7H2,2-3H3.
What are the key properties of (1-methyl-2-oxo-3-prop-2-enylquinolin-4-yl) acetate?
(1-methyl-2-oxo-3-prop-2-enylquinolin-4-yl) acetate has a molecular weight of 257.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-oxo-3-prop-2-enylquinolin-4-yl) acetate is sourced from PubChem (CID 822429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).