2-bromo-1-[4-[2-(2-bromoacetyl)quinolin-6-yl]phenyl]ethanone

C19H13Br2NO2 — CID 58498759

IUPAC2-bromo-1-[4-[2-(2-bromoacetyl)quinolin-6-yl]phenyl]ethanone
SMILESO=C(CBr)c1ccc(-c2ccc3nc(C(=O)CBr)ccc3c2)cc1
InChIInChI=1S/C19H13Br2NO2/c20-10-18(23)13-3-1-12(2-4-13)14-5-7-16-15(9-14)6-8-17(22-16)19(24)11-21/h1-9H,10-11H2
InChIKeyXUOUPRDHPKTJHU-UHFFFAOYSA-N
MW447.13 g/mol
LogP5.06
Rot. Bonds5

About 2-bromo-1-[4-[2-(2-bromoacetyl)quinolin-6-yl]phenyl]ethanone

2-bromo-1-[4-[2-(2-bromoacetyl)quinolin-6-yl]phenyl]ethanone (PubChem CID 58498759) has the molecular formula C19H13Br2NO2 and a molecular weight of 447.13 g/mol. Its IUPAC name is 2-bromo-1-[4-[2-(2-bromoacetyl)quinolin-6-yl]phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-[2-(2-bromoacetyl)quinolin-6-yl]phenyl]ethanone
PubChem CID58498759
Molecular FormulaC19H13Br2NO2
Molecular Weight447.13 g/mol
Exact Mass444.93
IUPAC Name2-bromo-1-[4-[2-(2-bromoacetyl)quinolin-6-yl]phenyl]ethanone
SMILESO=C(CBr)c1ccc(-c2ccc3nc(C(=O)CBr)ccc3c2)cc1
InChIInChI=1S/C19H13Br2NO2/c20-10-18(23)13-3-1-12(2-4-13)14-5-7-16-15(9-14)6-8-17(22-16)19(24)11-21/h1-9H,10-11H2
InChIKeyXUOUPRDHPKTJHU-UHFFFAOYSA-N
XLogP5.06
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.13
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[2-(2-bromoacetyl)quinolin-6-yl]phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-[2-(2-bromoacetyl)quinolin-6-yl]phenyl]ethanone (CID 58498759) is 2-bromo-1-[4-[2-(2-bromoacetyl)quinolin-6-yl]phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-[2-(2-bromoacetyl)quinolin-6-yl]phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-[2-(2-bromoacetyl)quinolin-6-yl]phenyl]ethanone is O=C(CBr)c1ccc(-c2ccc3nc(C(=O)CBr)ccc3c2)cc1.
What is the InChIKey of 2-bromo-1-[4-[2-(2-bromoacetyl)quinolin-6-yl]phenyl]ethanone?
The InChIKey is XUOUPRDHPKTJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2NO2/c20-10-18(23)13-3-1-12(2-4-13)14-5-7-16-15(9-14)6-8-17(22-16)19(24)11-21/h1-9H,10-11H2.
What are the key properties of 2-bromo-1-[4-[2-(2-bromoacetyl)quinolin-6-yl]phenyl]ethanone?
2-bromo-1-[4-[2-(2-bromoacetyl)quinolin-6-yl]phenyl]ethanone has a molecular weight of 447.13 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-[2-(2-bromoacetyl)quinolin-6-yl]phenyl]ethanone is sourced from PubChem (CID 58498759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).