5-(2,2-dicyanoethoxycarbonyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid

C14H15N3O4 — CID 19010008

IUPAC5-(2,2-dicyanoethoxycarbonyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(C)C(C(=O)OCC(C#N)C#N)=C(C)N1
InChIInChI=1S/C14H15N3O4/c1-7-11(13(18)19)8(2)17-9(3)12(7)14(20)21-6-10(4-15)5-16/h7,10,17H,6H2,1-3H3,(H,18,19)
InChIKeyRPXUBYGGOFQCJP-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.06
Rot. Bonds4

About 5-(2,2-dicyanoethoxycarbonyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid

5-(2,2-dicyanoethoxycarbonyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 19010008) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-(2,2-dicyanoethoxycarbonyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dicyanoethoxycarbonyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID19010008
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name5-(2,2-dicyanoethoxycarbonyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(C)C(C(=O)OCC(C#N)C#N)=C(C)N1
InChIInChI=1S/C14H15N3O4/c1-7-11(13(18)19)8(2)17-9(3)12(7)14(20)21-6-10(4-15)5-16/h7,10,17H,6H2,1-3H3,(H,18,19)
InChIKeyRPXUBYGGOFQCJP-UHFFFAOYSA-N
XLogP1.06
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-Diethyl 1,4-dihydro-2,4,6-trimethyl-3,5-pyridinedicarboxylate
CID 12446
3,5-Diethyl 4-ethyl-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
CID 70857
3,5-Bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic Acid
CID 168683
2,4,6-Trimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
CID 2818324
Ethyl Methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10610884
5-O-ethyl 3-O-methyl 4-ethyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10563756
5-O-(2-methoxyethyl) 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10731677
4-Ethyl-3,5-dimethoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine
CID 3588239
3,5-Bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid
CID 748455
3-Methoxycarbonyl-2,6-dimethyl-5-propoxycarbonyl-1,4-dihydropyridine-4-carboxylic acid
CID 101213753
2,6-Dimethyl-3-ethoxycarbonyl-1,4-dihydropyridine-5-carboxylic acid
CID 12479772
5-ethoxycarbonyl-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxylic acid
CID 459505

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dicyanoethoxycarbonyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-(2,2-dicyanoethoxycarbonyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid (CID 19010008) is 5-(2,2-dicyanoethoxycarbonyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-(2,2-dicyanoethoxycarbonyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-(2,2-dicyanoethoxycarbonyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(C)C(C(=O)OCC(C#N)C#N)=C(C)N1.
What is the InChIKey of 5-(2,2-dicyanoethoxycarbonyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is RPXUBYGGOFQCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-7-11(13(18)19)8(2)17-9(3)12(7)14(20)21-6-10(4-15)5-16/h7,10,17H,6H2,1-3H3,(H,18,19).
What are the key properties of 5-(2,2-dicyanoethoxycarbonyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid?
5-(2,2-dicyanoethoxycarbonyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dicyanoethoxycarbonyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 19010008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).