[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C15H11ClN4O3 — CID 2434523

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cn1
InChIInChI=1S/C15H11ClN4O3/c1-9-6-19-13(7-18-9)15(22)23-8-14(21)20-12-4-11(16)3-2-10(12)5-17/h2-4,6-7H,8H2,1H3,(H,20,21)
InChIKeyQALZMWPFIZUKTJ-UHFFFAOYSA-N
MW330.73 g/mol
LogP2.11
Rot. Bonds4

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 2434523) has the molecular formula C15H11ClN4O3 and a molecular weight of 330.73 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID2434523
Molecular FormulaC15H11ClN4O3
Molecular Weight330.73 g/mol
Exact Mass330.05
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cn1
InChIInChI=1S/C15H11ClN4O3/c1-9-6-19-13(7-18-9)15(22)23-8-14(21)20-12-4-11(16)3-2-10(12)5-17/h2-4,6-7H,8H2,1H3,(H,20,21)
InChIKeyQALZMWPFIZUKTJ-UHFFFAOYSA-N
XLogP2.11
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 2434523) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cn1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is QALZMWPFIZUKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3/c1-9-6-19-13(7-18-9)15(22)23-8-14(21)20-12-4-11(16)3-2-10(12)5-17/h2-4,6-7H,8H2,1H3,(H,20,21).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 330.73 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2434523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).