[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

C17H11Cl4N3O3 — CID 3495124

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C17H11Cl4N3O3/c18-12-13(19)15(23-16(21)14(12)20)17(26)27-9-11(25)24(8-4-7-22)10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2
InChIKeyBVLBEIWWENIEKM-UHFFFAOYSA-N
MW447.11 g/mol
LogP4.80
Rot. Bonds6

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 3495124) has the molecular formula C17H11Cl4N3O3 and a molecular weight of 447.11 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID3495124
Molecular FormulaC17H11Cl4N3O3
Molecular Weight447.11 g/mol
Exact Mass444.96
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C17H11Cl4N3O3/c18-12-13(19)15(23-16(21)14(12)20)17(26)27-9-11(25)24(8-4-7-22)10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2
InChIKeyBVLBEIWWENIEKM-UHFFFAOYSA-N
XLogP4.80
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.11
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985763
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509003
[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-phenoxybenzoate
CID 2435467
[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
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 7812962
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612560
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4137959

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 3495124) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is N#CCCN(C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is BVLBEIWWENIEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl4N3O3/c18-12-13(19)15(23-16(21)14(12)20)17(26)27-9-11(25)24(8-4-7-22)10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 447.11 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 3495124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).