Methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate

Name: Methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₀ClN₃O₃ — CID 18084339

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate

SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cnccn2)c1

InChIInChI=1S/C13H10ClN3O3/c1-20-13(19)8-2-3-9(14)10(6-8)17-12(18)11-7-15-4-5-16-11/h2-7H,1H3,(H,17,18)

InChIKeyGBWUYQKINUEHBD-UHFFFAOYSA-N

MW291.69 g/mol

LogP2.17

Rot. Bonds3

About Methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate

Methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate (PubChem CID 18084339) has the molecular formula C₁₃H₁₀ClN₃O₃ and a molecular weight of 291.69 g/mol. Its IUPAC name is methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate.

Molecular Properties

Compound Name	Methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate
PubChem CID	18084339
Molecular Formula	C₁₃H₁₀ClN₃O₃
Molecular Weight	291.69 g/mol
Exact Mass	291.04
IUPAC Name	methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate
SMILES	COC(=O)c1ccc(Cl)c(NC(=O)c2cnccn2)c1
InChI	InChI=1S/C13H10ClN3O3/c1-20-13(19)8-2-3-9(14)10(6-8)17-12(18)11-7-15-4-5-16-11/h2-7H,1H3,(H,17,18)
InChIKey	GBWUYQKINUEHBD-UHFFFAOYSA-N
XLogP	2.17
TPSA	81.18 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.69
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate?

The IUPAC name of Methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate (CID 18084339) is methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate.

What is the SMILES notation for Methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate?

The canonical SMILES for Methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cnccn2)c1.

What is the InChIKey of Methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate?

The InChIKey is GBWUYQKINUEHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c1-20-13(19)8-2-3-9(14)10(6-8)17-12(18)11-7-15-4-5-16-11/h2-7H,1H3,(H,17,18).

What are the key properties of Methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate?

Methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate has a molecular weight of 291.69 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate is sourced from PubChem (CID 18084339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 18084339 — identifiers, structure, computed properties (public domain)

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