1-[6-bromo-7-(chloromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C12H13BrClNO — CID 43164780

IUPAC1-[6-bromo-7-(chloromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(Br)c(CCl)cc21
InChIInChI=1S/C12H13BrClNO/c1-8(16)15-4-2-3-9-5-11(13)10(7-14)6-12(9)15/h5-6H,2-4,7H2,1H3
InChIKeyRMPJBOBLOAWDLV-UHFFFAOYSA-N
MW302.60 g/mol
LogP3.49
Rot. Bonds1

About 1-[6-bromo-7-(chloromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[6-bromo-7-(chloromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 43164780) has the molecular formula C12H13BrClNO and a molecular weight of 302.60 g/mol. Its IUPAC name is 1-[6-bromo-7-(chloromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-bromo-7-(chloromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID43164780
Molecular FormulaC12H13BrClNO
Molecular Weight302.60 g/mol
Exact Mass300.99
IUPAC Name1-[6-bromo-7-(chloromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(Br)c(CCl)cc21
InChIInChI=1S/C12H13BrClNO/c1-8(16)15-4-2-3-9-5-11(13)10(7-14)6-12(9)15/h5-6H,2-4,7H2,1H3
InChIKeyRMPJBOBLOAWDLV-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.60
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(6-hydroxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 14338804
2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)acetic acid
CID 20618502
1-[6-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 21254818
1-(7-fluoro-6-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 132513887
1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82254868
(1-acetyl-5-bromo-2,3-dihydroindol-6-yl) thiohypochlorite
CID 145018684
1-[6-bromo-7-(pyrrolidine-2-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 64868528
1-acetyl-5-bromo-2,3-dihydroindole-6-carbaldehyde
CID 60758043
1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)propan-1-one
CID 43164765
1-[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 91584426
1-[6-(ethylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 83967651
2-[4-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]acetic acid
CID 129145060

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-7-(chloromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-bromo-7-(chloromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 43164780) is 1-[6-bromo-7-(chloromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-bromo-7-(chloromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-bromo-7-(chloromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1CCCc2cc(Br)c(CCl)cc21.
What is the InChIKey of 1-[6-bromo-7-(chloromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is RMPJBOBLOAWDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO/c1-8(16)15-4-2-3-9-5-11(13)10(7-14)6-12(9)15/h5-6H,2-4,7H2,1H3.
What are the key properties of 1-[6-bromo-7-(chloromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[6-bromo-7-(chloromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 302.60 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-7-(chloromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 43164780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).