3-bromo-1-(iodomethyl)pyridin-2-one

C6H5BrINO — CID 172778363

IUPAC3-bromo-1-(iodomethyl)pyridin-2-one
SMILESO=c1c(Br)cccn1CI
InChIInChI=1S/C6H5BrINO/c7-5-2-1-3-9(4-8)6(5)10/h1-3H,4H2
InChIKeyNXJHMKXLARPKGV-UHFFFAOYSA-N
MW313.92 g/mol
LogP2.00
Rot. Bonds1

About 3-bromo-1-(iodomethyl)pyridin-2-one

3-bromo-1-(iodomethyl)pyridin-2-one (PubChem CID 172778363) has the molecular formula C6H5BrINO and a molecular weight of 313.92 g/mol. Its IUPAC name is 3-bromo-1-(iodomethyl)pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-(iodomethyl)pyridin-2-one
PubChem CID172778363
Molecular FormulaC6H5BrINO
Molecular Weight313.92 g/mol
Exact Mass312.86
IUPAC Name3-bromo-1-(iodomethyl)pyridin-2-one
SMILESO=c1c(Br)cccn1CI
InChIInChI=1S/C6H5BrINO/c7-5-2-1-3-9(4-8)6(5)10/h1-3H,4H2
InChIKeyNXJHMKXLARPKGV-UHFFFAOYSA-N
XLogP2.00
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.92
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(iodomethyl)pyridin-2-one?
The IUPAC name of 3-bromo-1-(iodomethyl)pyridin-2-one (CID 172778363) is 3-bromo-1-(iodomethyl)pyridin-2-one.
What is the SMILES notation for 3-bromo-1-(iodomethyl)pyridin-2-one?
The canonical SMILES for 3-bromo-1-(iodomethyl)pyridin-2-one is O=c1c(Br)cccn1CI.
What is the InChIKey of 3-bromo-1-(iodomethyl)pyridin-2-one?
The InChIKey is NXJHMKXLARPKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrINO/c7-5-2-1-3-9(4-8)6(5)10/h1-3H,4H2.
What are the key properties of 3-bromo-1-(iodomethyl)pyridin-2-one?
3-bromo-1-(iodomethyl)pyridin-2-one has a molecular weight of 313.92 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(iodomethyl)pyridin-2-one is sourced from PubChem (CID 172778363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).