[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate

C16H14N4O3 — CID 7985763

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1cnccn1)c1ccccc1
InChIInChI=1S/C16H14N4O3/c17-7-4-10-20(13-5-2-1-3-6-13)15(21)12-23-16(22)14-11-18-8-9-19-14/h1-3,5-6,8-9,11H,4,10,12H2
InChIKeyOXRRLTHVMZMPGI-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.58
Rot. Bonds6

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 7985763) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID7985763
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1cnccn1)c1ccccc1
InChIInChI=1S/C16H14N4O3/c17-7-4-10-20(13-5-2-1-3-6-13)15(21)12-23-16(22)14-11-18-8-9-19-14/h1-3,5-6,8-9,11H,4,10,12H2
InChIKeyOXRRLTHVMZMPGI-UHFFFAOYSA-N
XLogP1.58
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 2640712
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413645
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate
CID 7775974
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097193
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
CID 2435467
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824295
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 3495124
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2353432
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510878
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966058

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate (CID 7985763) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate is N#CCCN(C(=O)COC(=O)c1cnccn1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is OXRRLTHVMZMPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c17-7-4-10-20(13-5-2-1-3-6-13)15(21)12-23-16(22)14-11-18-8-9-19-14/h1-3,5-6,8-9,11H,4,10,12H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 7985763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).