1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one

C15H18BrNO2 — CID 82136334

IUPAC1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one
SMILESCCC(Br)C(=O)c1ccc2c(c1)CCCN2C(C)=O
InChIInChI=1S/C15H18BrNO2/c1-3-13(16)15(19)12-6-7-14-11(9-12)5-4-8-17(14)10(2)18/h6-7,9,13H,3-5,8H2,1-2H3
InChIKeyDPEHSDNDABQODN-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.34
Rot. Bonds3

About 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one

1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one (PubChem CID 82136334) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one.

Molecular Properties

Compound Name1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one
PubChem CID82136334
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one
SMILESCCC(Br)C(=O)c1ccc2c(c1)CCCN2C(C)=O
InChIInChI=1S/C15H18BrNO2/c1-3-13(16)15(19)12-6-7-14-11(9-12)5-4-8-17(14)10(2)18/h6-7,9,13H,3-5,8H2,1-2H3
InChIKeyDPEHSDNDABQODN-UHFFFAOYSA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.34
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-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258729
1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82255035
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258730
1-[6-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 21254818
1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-(methylamino)ethanone
CID 82118496
2-bromo-1-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one
CID 82258697
1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82254868
1-[6-(ethylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 83967651
1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one
CID 82258967
1-[2-(butan-2-ylamino)acetyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157597
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
1-[6-[2-(propan-2-ylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82262503

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one?
The IUPAC name of 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one (CID 82136334) is 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one.
What is the SMILES notation for 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one?
The canonical SMILES for 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one is CCC(Br)C(=O)c1ccc2c(c1)CCCN2C(C)=O.
What is the InChIKey of 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one?
The InChIKey is DPEHSDNDABQODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-3-13(16)15(19)12-6-7-14-11(9-12)5-4-8-17(14)10(2)18/h6-7,9,13H,3-5,8H2,1-2H3.
What are the key properties of 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one?
1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one has a molecular weight of 324.22 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one is sourced from PubChem (CID 82136334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).