1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one

C18H24BrNO2 — CID 82258964

IUPAC1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCc2cc(C(=O)C(C)(C)Br)ccc21
InChIInChI=1S/C18H24BrNO2/c1-4-5-8-16(21)20-11-6-7-13-12-14(9-10-15(13)20)17(22)18(2,3)19/h9-10,12H,4-8,11H2,1-3H3
InChIKeyPLLCZVDXIARLLB-UHFFFAOYSA-N
MW366.30 g/mol
LogP4.51
Rot. Bonds5

About 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one

1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one (PubChem CID 82258964) has the molecular formula C18H24BrNO2 and a molecular weight of 366.30 g/mol. Its IUPAC name is 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one
PubChem CID82258964
Molecular FormulaC18H24BrNO2
Molecular Weight366.30 g/mol
Exact Mass365.10
IUPAC Name1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCc2cc(C(=O)C(C)(C)Br)ccc21
InChIInChI=1S/C18H24BrNO2/c1-4-5-8-16(21)20-11-6-7-13-12-14(9-10-15(13)20)17(22)18(2,3)19/h9-10,12H,4-8,11H2,1-3H3
InChIKeyPLLCZVDXIARLLB-UHFFFAOYSA-N
XLogP4.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one
CID 82258935
1-pentanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43217694
1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 78776221
1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one
CID 82258967
1-[5-(2-bromo-2-methylpropyl)-2,3-dihydroindol-1-yl]pentan-1-one
CID 82259566
2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one
CID 82258965
2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one
CID 82258968
2-bromo-3-methyl-1-(1-pentanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82258864
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
1-[6-(2-chloropropanoyl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 82259061
1-(2-aminohexanoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157599
1-[6-(4-aminobutyl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 82260070

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one?
The IUPAC name of 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one (CID 82258964) is 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one?
The canonical SMILES for 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one is CCCCC(=O)N1CCCc2cc(C(=O)C(C)(C)Br)ccc21.
What is the InChIKey of 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one?
The InChIKey is PLLCZVDXIARLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO2/c1-4-5-8-16(21)20-11-6-7-13-12-14(9-10-15(13)20)17(22)18(2,3)19/h9-10,12H,4-8,11H2,1-3H3.
What are the key properties of 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one?
1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one has a molecular weight of 366.30 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one is sourced from PubChem (CID 82258964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).