3-bromo-1-[(6-chloro-2-pyridinyl)methyl]pyridin-2-one

C11H8BrClN2O — CID 114760492

IUPAC3-bromo-1-[(6-chloro-2-pyridinyl)methyl]pyridin-2-one
SMILESO=c1c(Br)cccn1Cc1cccc(Cl)n1
InChIInChI=1S/C11H8BrClN2O/c12-9-4-2-6-15(11(9)16)7-8-3-1-5-10(13)14-8/h1-6H,7H2
InChIKeyZDRGAUOVJGZBHO-UHFFFAOYSA-N
MW299.56 g/mol
LogP2.71
Rot. Bonds2

About 3-bromo-1-[(6-chloro-2-pyridinyl)methyl]pyridin-2-one

3-bromo-1-[(6-chloro-2-pyridinyl)methyl]pyridin-2-one (PubChem CID 114760492) has the molecular formula C11H8BrClN2O and a molecular weight of 299.56 g/mol. Its IUPAC name is 3-bromo-1-[(6-chloro-2-pyridinyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(6-chloro-2-pyridinyl)methyl]pyridin-2-one
PubChem CID114760492
Molecular FormulaC11H8BrClN2O
Molecular Weight299.56 g/mol
Exact Mass297.95
IUPAC Name3-bromo-1-[(6-chloro-2-pyridinyl)methyl]pyridin-2-one
SMILESO=c1c(Br)cccn1Cc1cccc(Cl)n1
InChIInChI=1S/C11H8BrClN2O/c12-9-4-2-6-15(11(9)16)7-8-3-1-5-10(13)14-8/h1-6H,7H2
InChIKeyZDRGAUOVJGZBHO-UHFFFAOYSA-N
XLogP2.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.56
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(6-chloro-2-pyridinyl)methyl]pyridin-2-one?
The IUPAC name of 3-bromo-1-[(6-chloro-2-pyridinyl)methyl]pyridin-2-one (CID 114760492) is 3-bromo-1-[(6-chloro-2-pyridinyl)methyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-1-[(6-chloro-2-pyridinyl)methyl]pyridin-2-one?
The canonical SMILES for 3-bromo-1-[(6-chloro-2-pyridinyl)methyl]pyridin-2-one is O=c1c(Br)cccn1Cc1cccc(Cl)n1.
What is the InChIKey of 3-bromo-1-[(6-chloro-2-pyridinyl)methyl]pyridin-2-one?
The InChIKey is ZDRGAUOVJGZBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O/c12-9-4-2-6-15(11(9)16)7-8-3-1-5-10(13)14-8/h1-6H,7H2.
What are the key properties of 3-bromo-1-[(6-chloro-2-pyridinyl)methyl]pyridin-2-one?
3-bromo-1-[(6-chloro-2-pyridinyl)methyl]pyridin-2-one has a molecular weight of 299.56 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(6-chloro-2-pyridinyl)methyl]pyridin-2-one is sourced from PubChem (CID 114760492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).