2,2-dibromo-1-pyridin-2-ylethanone

C7H5Br2NO — CID 46918498

IUPAC2,2-dibromo-1-pyridin-2-ylethanone
SMILESO=C(c1ccccn1)C(Br)Br
InChIInChI=1S/C7H5Br2NO/c8-7(9)6(11)5-3-1-2-4-10-5/h1-4,7H
InChIKeyZYRDLYIFBDWUPP-UHFFFAOYSA-N
MW278.93 g/mol
LogP2.38
Rot. Bonds2

About 2,2-dibromo-1-pyridin-2-ylethanone

2,2-dibromo-1-pyridin-2-ylethanone (PubChem CID 46918498) has the molecular formula C7H5Br2NO and a molecular weight of 278.93 g/mol. Its IUPAC name is 2,2-dibromo-1-pyridin-2-ylethanone.

Molecular Properties

Compound Name2,2-dibromo-1-pyridin-2-ylethanone
PubChem CID46918498
Molecular FormulaC7H5Br2NO
Molecular Weight278.93 g/mol
Exact Mass276.87
IUPAC Name2,2-dibromo-1-pyridin-2-ylethanone
SMILESO=C(c1ccccn1)C(Br)Br
InChIInChI=1S/C7H5Br2NO/c8-7(9)6(11)5-3-1-2-4-10-5/h1-4,7H
InChIKeyZYRDLYIFBDWUPP-UHFFFAOYSA-N
XLogP2.38
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.93
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2-dibromo-1-pyridin-2-ylethanone?
The IUPAC name of 2,2-dibromo-1-pyridin-2-ylethanone (CID 46918498) is 2,2-dibromo-1-pyridin-2-ylethanone.
What is the SMILES notation for 2,2-dibromo-1-pyridin-2-ylethanone?
The canonical SMILES for 2,2-dibromo-1-pyridin-2-ylethanone is O=C(c1ccccn1)C(Br)Br.
What is the InChIKey of 2,2-dibromo-1-pyridin-2-ylethanone?
The InChIKey is ZYRDLYIFBDWUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2NO/c8-7(9)6(11)5-3-1-2-4-10-5/h1-4,7H.
What are the key properties of 2,2-dibromo-1-pyridin-2-ylethanone?
2,2-dibromo-1-pyridin-2-ylethanone has a molecular weight of 278.93 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1-pyridin-2-ylethanone is sourced from PubChem (CID 46918498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).