[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C17H13Cl2N3O3 — CID 2705776

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C17H13Cl2N3O3/c18-13-7-8-14(19)21-16(13)17(24)25-11-15(23)22(10-4-9-20)12-5-2-1-3-6-12/h1-3,5-8H,4,10-11H2
InChIKeyMHTAVPZOZQFOCC-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.49
Rot. Bonds6

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 2705776) has the molecular formula C17H13Cl2N3O3 and a molecular weight of 378.22 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID2705776
Molecular FormulaC17H13Cl2N3O3
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C17H13Cl2N3O3/c18-13-7-8-14(19)21-16(13)17(24)25-11-15(23)22(10-4-9-20)12-5-2-1-3-6-12/h1-3,5-8H,4,10-11H2
InChIKeyMHTAVPZOZQFOCC-UHFFFAOYSA-N
XLogP3.49
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 2705776) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is N#CCCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is MHTAVPZOZQFOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3/c18-13-7-8-14(19)21-16(13)17(24)25-11-15(23)22(10-4-9-20)12-5-2-1-3-6-12/h1-3,5-8H,4,10-11H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 378.22 g/mol, XLogP of 3.49, 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] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 2705776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).