1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione

C14H15NO3 — CID 82294637

IUPAC1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc2c(c1)CCC(=O)N2C
InChIInChI=1S/C14H15NO3/c1-9(16)7-13(17)11-3-5-12-10(8-11)4-6-14(18)15(12)2/h3,5,8H,4,6-7H2,1-2H3
InChIKeyGMPHLLAVNONKQG-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.76
Rot. Bonds3

About 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione

1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione (PubChem CID 82294637) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione
PubChem CID82294637
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc2c(c1)CCC(=O)N2C
InChIInChI=1S/C14H15NO3/c1-9(16)7-13(17)11-3-5-12-10(8-11)4-6-14(18)15(12)2/h3,5,8H,4,6-7H2,1-2H3
InChIKeyGMPHLLAVNONKQG-UHFFFAOYSA-N
XLogP1.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5-oxopentanoic acid
CID 63095218
6-(4-aminopentanoyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 116916203
3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione
CID 116822726
1-methyl-6-prop-2-enoyl-3,4-dihydroquinolin-2-one
CID 82284659
1-methyl-6-(1-methylcyclopropanecarbonyl)-3,4-dihydroquinolin-2-one
CID 82293701
6-[1-(hydroxymethyl)cyclopropanecarbonyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 116921112
6-(4-bromobenzoyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63096081
6-(3-amino-2-hydroxypropanoyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 116826594
1-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120530960
1-methyl-6-(piperidine-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 52986183
4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid
CID 77054964
1-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120512742

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione?
The IUPAC name of 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione (CID 82294637) is 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione.
What is the SMILES notation for 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione?
The canonical SMILES for 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione is CC(=O)CC(=O)c1ccc2c(c1)CCC(=O)N2C.
What is the InChIKey of 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione?
The InChIKey is GMPHLLAVNONKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9(16)7-13(17)11-3-5-12-10(8-11)4-6-14(18)15(12)2/h3,5,8H,4,6-7H2,1-2H3.
What are the key properties of 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione?
1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione has a molecular weight of 245.28 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione is sourced from PubChem (CID 82294637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).