1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione

C12H10BrFN2O2 — CID 55127512

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(Cc2ccc(Br)cc2F)c(=O)c1=O
InChIInChI=1S/C12H10BrFN2O2/c1-15-4-5-16(12(18)11(15)17)7-8-2-3-9(13)6-10(8)14/h2-6H,7H2,1H3
InChIKeyDHVHOHWVVMJKEA-UHFFFAOYSA-N
MW313.13 g/mol
LogP1.50
Rot. Bonds2

About 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione

1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione (PubChem CID 55127512) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione
PubChem CID55127512
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(Cc2ccc(Br)cc2F)c(=O)c1=O
InChIInChI=1S/C12H10BrFN2O2/c1-15-4-5-16(12(18)11(15)17)7-8-2-3-9(13)6-10(8)14/h2-6H,7H2,1H3
InChIKeyDHVHOHWVVMJKEA-UHFFFAOYSA-N
XLogP1.50
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione (CID 55127512) is 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione is Cn1ccn(Cc2ccc(Br)cc2F)c(=O)c1=O.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione?
The InChIKey is DHVHOHWVVMJKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c1-15-4-5-16(12(18)11(15)17)7-8-2-3-9(13)6-10(8)14/h2-6H,7H2,1H3.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione?
1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione has a molecular weight of 313.13 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 55127512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).