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

C13H12BrNO3 — CID 116822726

IUPAC3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione
SMILESCN1C(=O)CCc2cc(C(=O)C(=O)CBr)ccc21
InChIInChI=1S/C13H12BrNO3/c1-15-10-4-2-9(13(18)11(16)7-14)6-8(10)3-5-12(15)17/h2,4,6H,3,5,7H2,1H3
InChIKeyXGQFRTPPACFLNL-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.74
Rot. Bonds3

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

3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione (PubChem CID 116822726) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione
PubChem CID116822726
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione
SMILESCN1C(=O)CCc2cc(C(=O)C(=O)CBr)ccc21
InChIInChI=1S/C13H12BrNO3/c1-15-10-4-2-9(13(18)11(16)7-14)6-8(10)3-5-12(15)17/h2,4,6H,3,5,7H2,1H3
InChIKeyXGQFRTPPACFLNL-UHFFFAOYSA-N
XLogP1.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-(4-bromobenzoyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63096081
1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione
CID 82294637
1-methyl-6-(1-methylcyclopropanecarbonyl)-3,4-dihydroquinolin-2-one
CID 82293701
1-methyl-6-prop-2-enoyl-3,4-dihydroquinolin-2-one
CID 82284659
6-[1-(hydroxymethyl)cyclopropanecarbonyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 116921112
6-(3-amino-2-hydroxypropanoyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 116826594
5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5-oxopentanoic acid
CID 63095218
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-methyl-6-(3-methylthiophene-2-carbonyl)-3,4-dihydroquinolin-2-one
CID 63097473
6-(3-bromothiophene-2-carbonyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63796681
6-(4-aminopentanoyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 116916203

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione?
The IUPAC name of 3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione (CID 116822726) is 3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione.
What is the SMILES notation for 3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione?
The canonical SMILES for 3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione is CN1C(=O)CCc2cc(C(=O)C(=O)CBr)ccc21.
What is the InChIKey of 3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione?
The InChIKey is XGQFRTPPACFLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-15-10-4-2-9(13(18)11(16)7-14)6-8(10)3-5-12(15)17/h2,4,6H,3,5,7H2,1H3.
What are the key properties of 3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione?
3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione has a molecular weight of 310.15 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione is sourced from PubChem (CID 116822726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).