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

C13H16BrNO — CID 82254868

IUPAC1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(CCBr)ccc21
InChIInChI=1S/C13H16BrNO/c1-10(16)15-8-2-3-12-9-11(6-7-14)4-5-13(12)15/h4-5,9H,2-3,6-8H2,1H3
InChIKeyYESKIAJPZGWXHN-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.92
Rot. Bonds2

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

1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 82254868) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID82254868
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(CCBr)ccc21
InChIInChI=1S/C13H16BrNO/c1-10(16)15-8-2-3-12-9-11(6-7-14)4-5-13(12)15/h4-5,9H,2-3,6-8H2,1H3
InChIKeyYESKIAJPZGWXHN-UHFFFAOYSA-N
XLogP2.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.92
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-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 21254818
[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 82259205
2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)acetic acid
CID 20618502
1-[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 91584426
1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82255035
2-[4-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]acetic acid
CID 129145060
1-[6-[2-(propan-2-ylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82262503
1-[6-(ethylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 83967651
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one
CID 82136334
N-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-4-(hydroxymethyl)benzamide
CID 155952648

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 82254868) is 1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1CCCc2cc(CCBr)ccc21.
What is the InChIKey of 1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is YESKIAJPZGWXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-10(16)15-8-2-3-12-9-11(6-7-14)4-5-13(12)15/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 282.18 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 82254868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).