[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] pyrazine-2-carboxylate

C14H11N3O5 — CID 2351209

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11N3O5/c18-13(7-20-14(19)10-6-15-3-4-16-10)17-9-1-2-11-12(5-9)22-8-21-11/h1-6H,7-8H2,(H,17,18)
InChIKeyWILPFGPWGSQYHR-UHFFFAOYSA-N
MW301.26 g/mol
LogP1.00
Rot. Bonds4

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] pyrazine-2-carboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 2351209) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID2351209
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11N3O5/c18-13(7-20-14(19)10-6-15-3-4-16-10)17-9-1-2-11-12(5-9)22-8-21-11/h1-6H,7-8H2,(H,17,18)
InChIKeyWILPFGPWGSQYHR-UHFFFAOYSA-N
XLogP1.00
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] pyrazine-2-carboxylate (CID 2351209) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] pyrazine-2-carboxylate is O=C(COC(=O)c1cnccn1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is WILPFGPWGSQYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5/c18-13(7-20-14(19)10-6-15-3-4-16-10)17-9-1-2-11-12(5-9)22-8-21-11/h1-6H,7-8H2,(H,17,18).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] pyrazine-2-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 301.26 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 2351209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).