[5-(3-chlorophenyl)pyrazin-2-yl] acetate

C12H9ClN2O2 — CID 174781775

IUPAC[5-(3-chlorophenyl)pyrazin-2-yl] acetate
SMILESCC(=O)Oc1cnc(-c2cccc(Cl)c2)cn1
InChIInChI=1S/C12H9ClN2O2/c1-8(16)17-12-7-14-11(6-15-12)9-3-2-4-10(13)5-9/h2-7H,1H3
InChIKeyIQBDVIUHSXWQTH-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.72
Rot. Bonds2

About [5-(3-chlorophenyl)pyrazin-2-yl] acetate

[5-(3-chlorophenyl)pyrazin-2-yl] acetate (PubChem CID 174781775) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is [5-(3-chlorophenyl)pyrazin-2-yl] acetate.

Molecular Properties

Compound Name[5-(3-chlorophenyl)pyrazin-2-yl] acetate
PubChem CID174781775
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name[5-(3-chlorophenyl)pyrazin-2-yl] acetate
SMILESCC(=O)Oc1cnc(-c2cccc(Cl)c2)cn1
InChIInChI=1S/C12H9ClN2O2/c1-8(16)17-12-7-14-11(6-15-12)9-3-2-4-10(13)5-9/h2-7H,1H3
InChIKeyIQBDVIUHSXWQTH-UHFFFAOYSA-N
XLogP2.72
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)pyrazin-2-yl] acetate?
The IUPAC name of [5-(3-chlorophenyl)pyrazin-2-yl] acetate (CID 174781775) is [5-(3-chlorophenyl)pyrazin-2-yl] acetate.
What is the SMILES notation for [5-(3-chlorophenyl)pyrazin-2-yl] acetate?
The canonical SMILES for [5-(3-chlorophenyl)pyrazin-2-yl] acetate is CC(=O)Oc1cnc(-c2cccc(Cl)c2)cn1.
What is the InChIKey of [5-(3-chlorophenyl)pyrazin-2-yl] acetate?
The InChIKey is IQBDVIUHSXWQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-8(16)17-12-7-14-11(6-15-12)9-3-2-4-10(13)5-9/h2-7H,1H3.
What are the key properties of [5-(3-chlorophenyl)pyrazin-2-yl] acetate?
[5-(3-chlorophenyl)pyrazin-2-yl] acetate has a molecular weight of 248.67 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)pyrazin-2-yl] acetate is sourced from PubChem (CID 174781775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).