[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C16H17Cl2N3O3 — CID 7351902

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)C1(C#N)CCCCC1
InChIInChI=1S/C16H17Cl2N3O3/c1-21(16(10-19)7-3-2-4-8-16)13(22)9-24-15(23)14-11(17)5-6-12(18)20-14/h5-6H,2-4,7-9H2,1H3
InChIKeyYJCGLRWOSGGTFB-UHFFFAOYSA-N
MW370.24 g/mol
LogP3.23
Rot. Bonds4

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 7351902) has the molecular formula C16H17Cl2N3O3 and a molecular weight of 370.24 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID7351902
Molecular FormulaC16H17Cl2N3O3
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)C1(C#N)CCCCC1
InChIInChI=1S/C16H17Cl2N3O3/c1-21(16(10-19)7-3-2-4-8-16)13(22)9-24-15(23)14-11(17)5-6-12(18)20-14/h5-6H,2-4,7-9H2,1H3
InChIKeyYJCGLRWOSGGTFB-UHFFFAOYSA-N
XLogP3.23
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.23
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-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7364838
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727568
2-(4-bromo-2-chlorophenoxy)-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 7382488
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203739
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253937
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012958
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861580
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 7754465
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-phenoxyacetate
CID 7697673
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898411
2-(3-chlorophenoxy)-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 17468407
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7861010

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 7351902) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is CN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)C1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is YJCGLRWOSGGTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3/c1-21(16(10-19)7-3-2-4-8-16)13(22)9-24-15(23)14-11(17)5-6-12(18)20-14/h5-6H,2-4,7-9H2,1H3.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 370.24 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 7351902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).