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

C17H20BrNO2 — CID 82258968

IUPAC2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one
SMILESCC(C)(Br)C(=O)c1ccc2c(c1)CCCN2C(=O)C1CC1
InChIInChI=1S/C17H20BrNO2/c1-17(2,18)15(20)13-7-8-14-12(10-13)4-3-9-19(14)16(21)11-5-6-11/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyBKRGFZCVHMTJFW-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.73
Rot. Bonds3

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

2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one (PubChem CID 82258968) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one
PubChem CID82258968
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one
SMILESCC(C)(Br)C(=O)c1ccc2c(c1)CCCN2C(=O)C1CC1
InChIInChI=1S/C17H20BrNO2/c1-17(2,18)15(20)13-7-8-14-12(10-13)4-3-9-19(14)16(21)11-5-6-11/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyBKRGFZCVHMTJFW-UHFFFAOYSA-N
XLogP3.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.73
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-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 110737681
2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one
CID 82258965
1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one
CID 82258967
1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one
CID 82258964
[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 82259205
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone
CID 82258607
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane
CID 170705246
1-(cyclopropanecarbonyl)-N-(3,5-dimethylphenyl)-2,3-dihydroindole-5-carboxamide
CID 53080907
[6-(2-chloroethyl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 82260536
1-(piperidine-3-carbonyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157417
1-(2-methylcyclopropanecarbonyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 43325464
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258730

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one?
The IUPAC name of 2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one (CID 82258968) is 2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one is CC(C)(Br)C(=O)c1ccc2c(c1)CCCN2C(=O)C1CC1.
What is the InChIKey of 2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one?
The InChIKey is BKRGFZCVHMTJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-17(2,18)15(20)13-7-8-14-12(10-13)4-3-9-19(14)16(21)11-5-6-11/h7-8,10-11H,3-6,9H2,1-2H3.
What are the key properties of 2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one?
2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one has a molecular weight of 350.26 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one is sourced from PubChem (CID 82258968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).