2-bromo-2,4-dihydro-1H-pyrazin-3-one

C4H5BrN2O — CID 174901121

IUPAC2-bromo-2,4-dihydro-1H-pyrazin-3-one
SMILESO=C1NC=CNC1Br
InChIInChI=1S/C4H5BrN2O/c5-3-4(8)7-2-1-6-3/h1-3,6H,(H,7,8)
InChIKeyAUVAOTMRORICED-UHFFFAOYSA-N
MW177.00 g/mol
LogP-0.10
Rot. Bonds

About 2-bromo-2,4-dihydro-1H-pyrazin-3-one

2-bromo-2,4-dihydro-1H-pyrazin-3-one (PubChem CID 174901121) has the molecular formula C4H5BrN2O and a molecular weight of 177.00 g/mol. Its IUPAC name is 2-bromo-2,4-dihydro-1H-pyrazin-3-one.

Molecular Properties

Compound Name2-bromo-2,4-dihydro-1H-pyrazin-3-one
PubChem CID174901121
Molecular FormulaC4H5BrN2O
Molecular Weight177.00 g/mol
Exact Mass175.96
IUPAC Name2-bromo-2,4-dihydro-1H-pyrazin-3-one
SMILESO=C1NC=CNC1Br
InChIInChI=1S/C4H5BrN2O/c5-3-4(8)7-2-1-6-3/h1-3,6H,(H,7,8)
InChIKeyAUVAOTMRORICED-UHFFFAOYSA-N
XLogP-0.10
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.00
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,4-dihydro-1H-pyrazin-3-one?
The IUPAC name of 2-bromo-2,4-dihydro-1H-pyrazin-3-one (CID 174901121) is 2-bromo-2,4-dihydro-1H-pyrazin-3-one.
What is the SMILES notation for 2-bromo-2,4-dihydro-1H-pyrazin-3-one?
The canonical SMILES for 2-bromo-2,4-dihydro-1H-pyrazin-3-one is O=C1NC=CNC1Br.
What is the InChIKey of 2-bromo-2,4-dihydro-1H-pyrazin-3-one?
The InChIKey is AUVAOTMRORICED-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrN2O/c5-3-4(8)7-2-1-6-3/h1-3,6H,(H,7,8).
What are the key properties of 2-bromo-2,4-dihydro-1H-pyrazin-3-one?
2-bromo-2,4-dihydro-1H-pyrazin-3-one has a molecular weight of 177.00 g/mol, XLogP of -0.10, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,4-dihydro-1H-pyrazin-3-one is sourced from PubChem (CID 174901121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).