1-(1-bromoethyl)-3,5-dimethylpyrazin-2-imine

C8H12BrN3 — CID 139439163

IUPAC1-(1-bromoethyl)-3,5-dimethylpyrazin-2-imine
SMILES[H]/N=c1\c(C)nc(C)cn1C(C)Br
InChIInChI=1S/C8H12BrN3/c1-5-4-12(7(3)9)8(10)6(2)11-5/h4,7,10H,1-3H3/b10-8+
InChIKeyNRALWEUYTYGWKT-CSKARUKUSA-N
MW230.11 g/mol
LogP1.89
Rot. Bonds1

About 1-(1-bromoethyl)-3,5-dimethylpyrazin-2-imine

1-(1-bromoethyl)-3,5-dimethylpyrazin-2-imine (PubChem CID 139439163) has the molecular formula C8H12BrN3 and a molecular weight of 230.11 g/mol. Its IUPAC name is 1-(1-bromoethyl)-3,5-dimethylpyrazin-2-imine.

Molecular Properties

Compound Name1-(1-bromoethyl)-3,5-dimethylpyrazin-2-imine
PubChem CID139439163
Molecular FormulaC8H12BrN3
Molecular Weight230.11 g/mol
Exact Mass229.02
IUPAC Name1-(1-bromoethyl)-3,5-dimethylpyrazin-2-imine
SMILES[H]/N=c1\c(C)nc(C)cn1C(C)Br
InChIInChI=1S/C8H12BrN3/c1-5-4-12(7(3)9)8(10)6(2)11-5/h4,7,10H,1-3H3/b10-8+
InChIKeyNRALWEUYTYGWKT-CSKARUKUSA-N
XLogP1.89
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-3,5-dimethylpyrazin-2-imine?
The IUPAC name of 1-(1-bromoethyl)-3,5-dimethylpyrazin-2-imine (CID 139439163) is 1-(1-bromoethyl)-3,5-dimethylpyrazin-2-imine.
What is the SMILES notation for 1-(1-bromoethyl)-3,5-dimethylpyrazin-2-imine?
The canonical SMILES for 1-(1-bromoethyl)-3,5-dimethylpyrazin-2-imine is [H]/N=c1\c(C)nc(C)cn1C(C)Br.
What is the InChIKey of 1-(1-bromoethyl)-3,5-dimethylpyrazin-2-imine?
The InChIKey is NRALWEUYTYGWKT-CSKARUKUSA-N. The full InChI is InChI=1S/C8H12BrN3/c1-5-4-12(7(3)9)8(10)6(2)11-5/h4,7,10H,1-3H3/b10-8+.
What are the key properties of 1-(1-bromoethyl)-3,5-dimethylpyrazin-2-imine?
1-(1-bromoethyl)-3,5-dimethylpyrazin-2-imine has a molecular weight of 230.11 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-3,5-dimethylpyrazin-2-imine is sourced from PubChem (CID 139439163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).