[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C13H14ClN3O3 — CID 8511483

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)NCCC#N)c(Cl)n1
InChIInChI=1S/C13H14ClN3O3/c1-8-6-9(2)17-12(14)11(8)13(19)20-7-10(18)16-5-3-4-15/h6H,3,5,7H2,1-2H3,(H,16,18)
InChIKeyLNBJZPMCJPRMQV-UHFFFAOYSA-N
MW295.73 g/mol
LogP1.54
Rot. Bonds5

About [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8511483) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8511483
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)NCCC#N)c(Cl)n1
InChIInChI=1S/C13H14ClN3O3/c1-8-6-9(2)17-12(14)11(8)13(19)20-7-10(18)16-5-3-4-15/h6H,3,5,7H2,1-2H3,(H,16,18)
InChIKeyLNBJZPMCJPRMQV-UHFFFAOYSA-N
XLogP1.54
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510859
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511158
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510805
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511402
[2-(2-cyanoethylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8634410
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510797
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511508
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510885
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510510
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510554
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510840
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511590

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8511483) is [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)OCC(=O)NCCC#N)c(Cl)n1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is LNBJZPMCJPRMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-8-6-9(2)17-12(14)11(8)13(19)20-7-10(18)16-5-3-4-15/h6H,3,5,7H2,1-2H3,(H,16,18).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 295.73 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8511483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).