[2-(3,4-dimethylphenyl)-2-oxoethyl] pyrazine-2-carboxylate

C15H14N2O3 — CID 761855

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] pyrazine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cnccn2)cc1C
InChIInChI=1S/C15H14N2O3/c1-10-3-4-12(7-11(10)2)14(18)9-20-15(19)13-8-16-5-6-17-13/h3-8H,9H2,1-2H3
InChIKeyHIKOIVKWRDMEQQ-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.13
Rot. Bonds4

About [2-(3,4-dimethylphenyl)-2-oxoethyl] pyrazine-2-carboxylate

[2-(3,4-dimethylphenyl)-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 761855) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID761855
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] pyrazine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cnccn2)cc1C
InChIInChI=1S/C15H14N2O3/c1-10-3-4-12(7-11(10)2)14(18)9-20-15(19)13-8-16-5-6-17-13/h3-8H,9H2,1-2H3
InChIKeyHIKOIVKWRDMEQQ-UHFFFAOYSA-N
XLogP2.13
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] pyrazine-2-carboxylate (CID 761855) is [2-(3,4-dimethylphenyl)-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] pyrazine-2-carboxylate is Cc1ccc(C(=O)COC(=O)c2cnccn2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is HIKOIVKWRDMEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-10-3-4-12(7-11(10)2)14(18)9-20-15(19)13-8-16-5-6-17-13/h3-8H,9H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] pyrazine-2-carboxylate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 270.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 761855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).