5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one

C11H8BrFN4O2 — CID 88945908

IUPAC5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one
SMILESCn1cc(Br)nc(Nc2ccc(F)c(N=O)c2)c1=O
InChIInChI=1S/C11H8BrFN4O2/c1-17-5-9(12)15-10(11(17)18)14-6-2-3-7(13)8(4-6)16-19/h2-5H,1H3,(H,14,15)
InChIKeyCXOZCQIBNDFTQT-UHFFFAOYSA-N
MW327.11 g/mol
LogP2.82
Rot. Bonds3

About 5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one

5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one (PubChem CID 88945908) has the molecular formula C11H8BrFN4O2 and a molecular weight of 327.11 g/mol. Its IUPAC name is 5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one.

Molecular Properties

Compound Name5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one
PubChem CID88945908
Molecular FormulaC11H8BrFN4O2
Molecular Weight327.11 g/mol
Exact Mass325.98
IUPAC Name5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one
SMILESCn1cc(Br)nc(Nc2ccc(F)c(N=O)c2)c1=O
InChIInChI=1S/C11H8BrFN4O2/c1-17-5-9(12)15-10(11(17)18)14-6-2-3-7(13)8(4-6)16-19/h2-5H,1H3,(H,14,15)
InChIKeyCXOZCQIBNDFTQT-UHFFFAOYSA-N
XLogP2.82
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one?
The IUPAC name of 5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one (CID 88945908) is 5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one.
What is the SMILES notation for 5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one?
The canonical SMILES for 5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one is Cn1cc(Br)nc(Nc2ccc(F)c(N=O)c2)c1=O.
What is the InChIKey of 5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one?
The InChIKey is CXOZCQIBNDFTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN4O2/c1-17-5-9(12)15-10(11(17)18)14-6-2-3-7(13)8(4-6)16-19/h2-5H,1H3,(H,14,15).
What are the key properties of 5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one?
5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one has a molecular weight of 327.11 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one is sourced from PubChem (CID 88945908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).