[1-chloro-1-(5-methylpyrazin-2-yl)ethyl] formate

C8H9ClN2O2 — CID 174964469

IUPAC[1-chloro-1-(5-methylpyrazin-2-yl)ethyl] formate
SMILESCc1cnc(C(C)(Cl)OC=O)cn1
InChIInChI=1S/C8H9ClN2O2/c1-6-3-11-7(4-10-6)8(2,9)13-5-12/h3-5H,1-2H3
InChIKeyGVHJZLPJDWPVPX-UHFFFAOYSA-N
MW200.63 g/mol
LogP1.37
Rot. Bonds3

About [1-chloro-1-(5-methylpyrazin-2-yl)ethyl] formate

[1-chloro-1-(5-methylpyrazin-2-yl)ethyl] formate (PubChem CID 174964469) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.63 g/mol. Its IUPAC name is [1-chloro-1-(5-methylpyrazin-2-yl)ethyl] formate.

Molecular Properties

Compound Name[1-chloro-1-(5-methylpyrazin-2-yl)ethyl] formate
PubChem CID174964469
Molecular FormulaC8H9ClN2O2
Molecular Weight200.63 g/mol
Exact Mass200.04
IUPAC Name[1-chloro-1-(5-methylpyrazin-2-yl)ethyl] formate
SMILESCc1cnc(C(C)(Cl)OC=O)cn1
InChIInChI=1S/C8H9ClN2O2/c1-6-3-11-7(4-10-6)8(2,9)13-5-12/h3-5H,1-2H3
InChIKeyGVHJZLPJDWPVPX-UHFFFAOYSA-N
XLogP1.37
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.63
LogP ≤ 51.37
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-chloro-1-(5-methylpyrazin-2-yl)ethyl] formate?
The IUPAC name of [1-chloro-1-(5-methylpyrazin-2-yl)ethyl] formate (CID 174964469) is [1-chloro-1-(5-methylpyrazin-2-yl)ethyl] formate.
What is the SMILES notation for [1-chloro-1-(5-methylpyrazin-2-yl)ethyl] formate?
The canonical SMILES for [1-chloro-1-(5-methylpyrazin-2-yl)ethyl] formate is Cc1cnc(C(C)(Cl)OC=O)cn1.
What is the InChIKey of [1-chloro-1-(5-methylpyrazin-2-yl)ethyl] formate?
The InChIKey is GVHJZLPJDWPVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c1-6-3-11-7(4-10-6)8(2,9)13-5-12/h3-5H,1-2H3.
What are the key properties of [1-chloro-1-(5-methylpyrazin-2-yl)ethyl] formate?
[1-chloro-1-(5-methylpyrazin-2-yl)ethyl] formate has a molecular weight of 200.63 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-1-(5-methylpyrazin-2-yl)ethyl] formate is sourced from PubChem (CID 174964469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).