1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one

C11H6BrClF2N2O — CID 114166476

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one
SMILESO=c1c(Cl)nccn1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H6BrClF2N2O/c12-7-1-2-8(14)6(9(7)15)5-17-4-3-16-10(13)11(17)18/h1-4H,5H2
InChIKeyYAUKVRSGNKCGHB-UHFFFAOYSA-N
MW335.54 g/mol
LogP2.99
Rot. Bonds2

About 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one

1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one (PubChem CID 114166476) has the molecular formula C11H6BrClF2N2O and a molecular weight of 335.54 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one
PubChem CID114166476
Molecular FormulaC11H6BrClF2N2O
Molecular Weight335.54 g/mol
Exact Mass333.93
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one
SMILESO=c1c(Cl)nccn1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H6BrClF2N2O/c12-7-1-2-8(14)6(9(7)15)5-17-4-3-16-10(13)11(17)18/h1-4H,5H2
InChIKeyYAUKVRSGNKCGHB-UHFFFAOYSA-N
XLogP2.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazin-2-one
CID 114561600
3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one
CID 106269509
1-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylimidazole
CID 106269522
3-chloro-1-[(2-fluorophenyl)methyl]pyrazin-2-one
CID 114561555
3-chloro-1-[(3-fluorophenyl)methyl]pyrazin-2-one
CID 114561720
3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one
CID 114561545
3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 106269515
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-chloropyrazin-2-one
CID 114561588
6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one
CID 114166631
1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
CID 106270643
1-[(3-bromo-2,6-difluorophenyl)methyl]-6-fluoroindole
CID 106270507
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-2-yl]ethanol
CID 106264984

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one (CID 114166476) is 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one is O=c1c(Cl)nccn1Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one?
The InChIKey is YAUKVRSGNKCGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClF2N2O/c12-7-1-2-8(14)6(9(7)15)5-17-4-3-16-10(13)11(17)18/h1-4H,5H2.
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one?
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one has a molecular weight of 335.54 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one is sourced from PubChem (CID 114166476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).