2-bromo-5-but-3-ynoxypyrazine

C8H7BrN2O — CID 130540703

IUPAC2-bromo-5-but-3-ynoxypyrazine
SMILESC#CCCOc1cnc(Br)cn1
InChIInChI=1S/C8H7BrN2O/c1-2-3-4-12-8-6-10-7(9)5-11-8/h1,5-6H,3-4H2
InChIKeyMOGNBUJPQVXLCH-UHFFFAOYSA-N
MW227.06 g/mol
LogP1.64
Rot. Bonds3

About 2-bromo-5-but-3-ynoxypyrazine

2-bromo-5-but-3-ynoxypyrazine (PubChem CID 130540703) has the molecular formula C8H7BrN2O and a molecular weight of 227.06 g/mol. Its IUPAC name is 2-bromo-5-but-3-ynoxypyrazine.

Molecular Properties

Compound Name2-bromo-5-but-3-ynoxypyrazine
PubChem CID130540703
Molecular FormulaC8H7BrN2O
Molecular Weight227.06 g/mol
Exact Mass225.97
IUPAC Name2-bromo-5-but-3-ynoxypyrazine
SMILESC#CCCOc1cnc(Br)cn1
InChIInChI=1S/C8H7BrN2O/c1-2-3-4-12-8-6-10-7(9)5-11-8/h1,5-6H,3-4H2
InChIKeyMOGNBUJPQVXLCH-UHFFFAOYSA-N
XLogP1.64
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-but-3-ynoxypyridine
CID 103864136
2-bromo-5-(2,2-dimethylpropoxy)pyrazine
CID 155791923
2-bromo-5-phenylmethoxypyrazine
CID 46738200
2-bromo-3-but-3-ynoxy-5-chloropyridine
CID 130743994
2-but-3-ynoxy-5-fluoropyrimidine
CID 119085089
2-bromo-5-(3-methylbutan-2-yloxy)pyrazine
CID 126979888
5-but-3-ynoxy-2-methylpyridine
CID 130668166
6-bromo-8-but-3-ynoxyimidazo[1,2-a]pyrazine
CID 106794873
2-but-3-ynoxy-5-(chloromethyl)-1,3-thiazole
CID 87572057
5-bromo-1-but-3-ynoxy-2,3-difluorobenzene
CID 107098780
4-bromo-2-but-3-ynoxy-1-fluorobenzene
CID 115918428
4-but-3-ynoxy-6-(4-iodopyrazol-1-yl)pyrimidine
CID 91025970

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-but-3-ynoxypyrazine?
The IUPAC name of 2-bromo-5-but-3-ynoxypyrazine (CID 130540703) is 2-bromo-5-but-3-ynoxypyrazine.
What is the SMILES notation for 2-bromo-5-but-3-ynoxypyrazine?
The canonical SMILES for 2-bromo-5-but-3-ynoxypyrazine is C#CCCOc1cnc(Br)cn1.
What is the InChIKey of 2-bromo-5-but-3-ynoxypyrazine?
The InChIKey is MOGNBUJPQVXLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O/c1-2-3-4-12-8-6-10-7(9)5-11-8/h1,5-6H,3-4H2.
What are the key properties of 2-bromo-5-but-3-ynoxypyrazine?
2-bromo-5-but-3-ynoxypyrazine has a molecular weight of 227.06 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-but-3-ynoxypyrazine is sourced from PubChem (CID 130540703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).