1-[5-(bromomethyl)pyrazin-2-yl]ethyl formate

C8H9BrN2O2 — CID 174468794

IUPAC1-[5-(bromomethyl)pyrazin-2-yl]ethyl formate
SMILESCC(OC=O)c1cnc(CBr)cn1
InChIInChI=1S/C8H9BrN2O2/c1-6(13-5-12)8-4-10-7(2-9)3-11-8/h3-6H,2H2,1H3
InChIKeyYJUGGSVFEMAIMC-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.61
Rot. Bonds4

About 1-[5-(bromomethyl)pyrazin-2-yl]ethyl formate

1-[5-(bromomethyl)pyrazin-2-yl]ethyl formate (PubChem CID 174468794) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 1-[5-(bromomethyl)pyrazin-2-yl]ethyl formate.

Molecular Properties

Compound Name1-[5-(bromomethyl)pyrazin-2-yl]ethyl formate
PubChem CID174468794
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name1-[5-(bromomethyl)pyrazin-2-yl]ethyl formate
SMILESCC(OC=O)c1cnc(CBr)cn1
InChIInChI=1S/C8H9BrN2O2/c1-6(13-5-12)8-4-10-7(2-9)3-11-8/h3-6H,2H2,1H3
InChIKeyYJUGGSVFEMAIMC-UHFFFAOYSA-N
XLogP1.61
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(bromomethyl)pyrazin-2-yl]ethyl formate?
The IUPAC name of 1-[5-(bromomethyl)pyrazin-2-yl]ethyl formate (CID 174468794) is 1-[5-(bromomethyl)pyrazin-2-yl]ethyl formate.
What is the SMILES notation for 1-[5-(bromomethyl)pyrazin-2-yl]ethyl formate?
The canonical SMILES for 1-[5-(bromomethyl)pyrazin-2-yl]ethyl formate is CC(OC=O)c1cnc(CBr)cn1.
What is the InChIKey of 1-[5-(bromomethyl)pyrazin-2-yl]ethyl formate?
The InChIKey is YJUGGSVFEMAIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-6(13-5-12)8-4-10-7(2-9)3-11-8/h3-6H,2H2,1H3.
What are the key properties of 1-[5-(bromomethyl)pyrazin-2-yl]ethyl formate?
1-[5-(bromomethyl)pyrazin-2-yl]ethyl formate has a molecular weight of 245.08 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(bromomethyl)pyrazin-2-yl]ethyl formate is sourced from PubChem (CID 174468794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).