[2-(3-chloroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C14H12ClN3O3 — CID 2334976

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)Nc2cccc(Cl)c2)cn1
InChIInChI=1S/C14H12ClN3O3/c1-9-6-17-12(7-16-9)14(20)21-8-13(19)18-11-4-2-3-10(15)5-11/h2-7H,8H2,1H3,(H,18,19)
InChIKeyOLQUWOMLNNQGKG-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.23
Rot. Bonds4

About [2-(3-chloroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-(3-chloroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 2334976) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID2334976
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)Nc2cccc(Cl)c2)cn1
InChIInChI=1S/C14H12ClN3O3/c1-9-6-17-12(7-16-9)14(20)21-8-13(19)18-11-4-2-3-10(15)5-11/h2-7H,8H2,1H3,(H,18,19)
InChIKeyOLQUWOMLNNQGKG-UHFFFAOYSA-N
XLogP2.23
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 2334976) is [2-(3-chloroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(=O)Nc2cccc(Cl)c2)cn1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is OLQUWOMLNNQGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c1-9-6-17-12(7-16-9)14(20)21-8-13(19)18-11-4-2-3-10(15)5-11/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-(3-chloroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 305.72 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2334976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).