[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate

C13H9ClFN3O3 — CID 2715388

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H9ClFN3O3/c14-9-5-8(15)1-2-10(9)18-12(19)7-21-13(20)11-6-16-3-4-17-11/h1-6H,7H2,(H,18,19)
InChIKeyNOMNEFAGBTVDGO-UHFFFAOYSA-N
MW309.68 g/mol
LogP2.06
Rot. Bonds4

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 2715388) has the molecular formula C13H9ClFN3O3 and a molecular weight of 309.68 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID2715388
Molecular FormulaC13H9ClFN3O3
Molecular Weight309.68 g/mol
Exact Mass309.03
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H9ClFN3O3/c14-9-5-8(15)1-2-10(9)18-12(19)7-21-13(20)11-6-16-3-4-17-11/h1-6H,7H2,(H,18,19)
InChIKeyNOMNEFAGBTVDGO-UHFFFAOYSA-N
XLogP2.06
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 7702201
[2-(4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985770
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2391802
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2578802
2-[[2-(pyrazine-2-carbonyloxy)acetyl]amino]benzoic acid
CID 23972998
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538331
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604243
N-(2-chloro-4-fluorophenyl)-2-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 53162225
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985556

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate (CID 2715388) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate is O=C(COC(=O)c1cnccn1)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is NOMNEFAGBTVDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O3/c14-9-5-8(15)1-2-10(9)18-12(19)7-21-13(20)11-6-16-3-4-17-11/h1-6H,7H2,(H,18,19).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 309.68 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 2715388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).