[3-cyano-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate

C16H16Cl2N2O3 — CID 70444026

IUPAC[3-cyano-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)C(C#N)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C16H16Cl2N2O3/c1-8-11(7-19)13(10-5-4-6-12(17)14(10)18)15(9(2)20-8)23-16(21)22-3/h4-6,8,11,13,20H,1-3H3
InChIKeyJHROEYPRGLWMGA-UHFFFAOYSA-N
MW355.22 g/mol
LogP4.22
Rot. Bonds2

About [3-cyano-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate

[3-cyano-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate (PubChem CID 70444026) has the molecular formula C16H16Cl2N2O3 and a molecular weight of 355.22 g/mol. Its IUPAC name is [3-cyano-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate.

Molecular Properties

Compound Name[3-cyano-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate
PubChem CID70444026
Molecular FormulaC16H16Cl2N2O3
Molecular Weight355.22 g/mol
Exact Mass354.05
IUPAC Name[3-cyano-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)C(C#N)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C16H16Cl2N2O3/c1-8-11(7-19)13(10-5-4-6-12(17)14(10)18)15(9(2)20-8)23-16(21)22-3/h4-6,8,11,13,20H,1-3H3
InChIKeyJHROEYPRGLWMGA-UHFFFAOYSA-N
XLogP4.22
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-chloro-2-fluorophenyl)-3-methoxycarbonyloxy-2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate
CID 70444032
[4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate
CID 23215646
[3-methoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate
CID 70516127
[4-(2,3-dichlorophenyl)-2-methyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] methyl carbonate
CID 70380491
[4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70450334
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone
CID 163827025
5-O-(1-cyanoethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923856
4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 154124082
4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664236
1-methoxyethyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 58970680

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate?
The IUPAC name of [3-cyano-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate (CID 70444026) is [3-cyano-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate.
What is the SMILES notation for [3-cyano-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate?
The canonical SMILES for [3-cyano-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate is COC(=O)OC1=C(C)NC(C)C(C#N)C1c1cccc(Cl)c1Cl.
What is the InChIKey of [3-cyano-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate?
The InChIKey is JHROEYPRGLWMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O3/c1-8-11(7-19)13(10-5-4-6-12(17)14(10)18)15(9(2)20-8)23-16(21)22-3/h4-6,8,11,13,20H,1-3H3.
What are the key properties of [3-cyano-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate?
[3-cyano-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate has a molecular weight of 355.22 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate is sourced from PubChem (CID 70444026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).