2-bromo-5-chloro-3-methylpyrazine;5-chloro-2-(1-ethoxyethenyl)-3-methylpyrazine

C14H15BrCl2N4O — CID 178181743

IUPAC2-bromo-5-chloro-3-methylpyrazine;5-chloro-2-(1-ethoxyethenyl)-3-methylpyrazine
SMILESC=C(OCC)c1ncc(Cl)nc1C.Cc1nc(Cl)cnc1Br
InChIInChI=1S/C9H11ClN2O.C5H4BrClN2/c1-4-13-7(3)9-6(2)12-8(10)5-11-9;1-3-5(6)8-2-4(7)9-3/h5H,3-4H2,1-2H3;2H,1H3
InChIKeyIBOYHZQNYQWKJG-UHFFFAOYSA-N
MW406.11 g/mol
LogP4.65
Rot. Bonds3

About 2-bromo-5-chloro-3-methylpyrazine;5-chloro-2-(1-ethoxyethenyl)-3-methylpyrazine

2-bromo-5-chloro-3-methylpyrazine;5-chloro-2-(1-ethoxyethenyl)-3-methylpyrazine (PubChem CID 178181743) has the molecular formula C14H15BrCl2N4O and a molecular weight of 406.11 g/mol. Its IUPAC name is 2-bromo-5-chloro-3-methylpyrazine;5-chloro-2-(1-ethoxyethenyl)-3-methylpyrazine.

Molecular Properties

Compound Name2-bromo-5-chloro-3-methylpyrazine;5-chloro-2-(1-ethoxyethenyl)-3-methylpyrazine
PubChem CID178181743
Molecular FormulaC14H15BrCl2N4O
Molecular Weight406.11 g/mol
Exact Mass403.98
IUPAC Name2-bromo-5-chloro-3-methylpyrazine;5-chloro-2-(1-ethoxyethenyl)-3-methylpyrazine
SMILESC=C(OCC)c1ncc(Cl)nc1C.Cc1nc(Cl)cnc1Br
InChIInChI=1S/C9H11ClN2O.C5H4BrClN2/c1-4-13-7(3)9-6(2)12-8(10)5-11-9;1-3-5(6)8-2-4(7)9-3/h5H,3-4H2,1-2H3;2H,1H3
InChIKeyIBOYHZQNYQWKJG-UHFFFAOYSA-N
XLogP4.65
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.11
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-3-methylpyrazine;5-chloro-2-(1-ethoxyethenyl)-3-methylpyrazine?
The IUPAC name of 2-bromo-5-chloro-3-methylpyrazine;5-chloro-2-(1-ethoxyethenyl)-3-methylpyrazine (CID 178181743) is 2-bromo-5-chloro-3-methylpyrazine;5-chloro-2-(1-ethoxyethenyl)-3-methylpyrazine.
What is the SMILES notation for 2-bromo-5-chloro-3-methylpyrazine;5-chloro-2-(1-ethoxyethenyl)-3-methylpyrazine?
The canonical SMILES for 2-bromo-5-chloro-3-methylpyrazine;5-chloro-2-(1-ethoxyethenyl)-3-methylpyrazine is C=C(OCC)c1ncc(Cl)nc1C.Cc1nc(Cl)cnc1Br.
What is the InChIKey of 2-bromo-5-chloro-3-methylpyrazine;5-chloro-2-(1-ethoxyethenyl)-3-methylpyrazine?
The InChIKey is IBOYHZQNYQWKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O.C5H4BrClN2/c1-4-13-7(3)9-6(2)12-8(10)5-11-9;1-3-5(6)8-2-4(7)9-3/h5H,3-4H2,1-2H3;2H,1H3.
What are the key properties of 2-bromo-5-chloro-3-methylpyrazine;5-chloro-2-(1-ethoxyethenyl)-3-methylpyrazine?
2-bromo-5-chloro-3-methylpyrazine;5-chloro-2-(1-ethoxyethenyl)-3-methylpyrazine has a molecular weight of 406.11 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-3-methylpyrazine;5-chloro-2-(1-ethoxyethenyl)-3-methylpyrazine is sourced from PubChem (CID 178181743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).