2-bromo-1-[6-(2-bromopropanoyl)-2-pyridinyl]propan-1-one

C11H11Br2NO2 — CID 58017873

IUPAC2-bromo-1-[6-(2-bromopropanoyl)-2-pyridinyl]propan-1-one
SMILESCC(Br)C(=O)c1cccc(C(=O)C(C)Br)n1
InChIInChI=1S/C11H11Br2NO2/c1-6(12)10(15)8-4-3-5-9(14-8)11(16)7(2)13/h3-7H,1-2H3
InChIKeyDXATULOJXQMEKC-UHFFFAOYSA-N
MW349.02 g/mol
LogP3.01
Rot. Bonds4

About 2-bromo-1-[6-(2-bromopropanoyl)-2-pyridinyl]propan-1-one

2-bromo-1-[6-(2-bromopropanoyl)-2-pyridinyl]propan-1-one (PubChem CID 58017873) has the molecular formula C11H11Br2NO2 and a molecular weight of 349.02 g/mol. Its IUPAC name is 2-bromo-1-[6-(2-bromopropanoyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[6-(2-bromopropanoyl)-2-pyridinyl]propan-1-one
PubChem CID58017873
Molecular FormulaC11H11Br2NO2
Molecular Weight349.02 g/mol
Exact Mass346.92
IUPAC Name2-bromo-1-[6-(2-bromopropanoyl)-2-pyridinyl]propan-1-one
SMILESCC(Br)C(=O)c1cccc(C(=O)C(C)Br)n1
InChIInChI=1S/C11H11Br2NO2/c1-6(12)10(15)8-4-3-5-9(14-8)11(16)7(2)13/h3-7H,1-2H3
InChIKeyDXATULOJXQMEKC-UHFFFAOYSA-N
XLogP3.01
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.02
LogP ≤ 53.01
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-[6-(2-bromopropanoyl)-2-pyridinyl]propan-1-one?
The IUPAC name of 2-bromo-1-[6-(2-bromopropanoyl)-2-pyridinyl]propan-1-one (CID 58017873) is 2-bromo-1-[6-(2-bromopropanoyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[6-(2-bromopropanoyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[6-(2-bromopropanoyl)-2-pyridinyl]propan-1-one is CC(Br)C(=O)c1cccc(C(=O)C(C)Br)n1.
What is the InChIKey of 2-bromo-1-[6-(2-bromopropanoyl)-2-pyridinyl]propan-1-one?
The InChIKey is DXATULOJXQMEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO2/c1-6(12)10(15)8-4-3-5-9(14-8)11(16)7(2)13/h3-7H,1-2H3.
What are the key properties of 2-bromo-1-[6-(2-bromopropanoyl)-2-pyridinyl]propan-1-one?
2-bromo-1-[6-(2-bromopropanoyl)-2-pyridinyl]propan-1-one has a molecular weight of 349.02 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[6-(2-bromopropanoyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 58017873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).