3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid

C12H13N3O4 — CID 61380366

IUPAC3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid
SMILESCN(CCC#N)C(=O)COc1cccnc1C(=O)O
InChIInChI=1S/C12H13N3O4/c1-15(7-3-5-13)10(16)8-19-9-4-2-6-14-11(9)12(17)18/h2,4,6H,3,7-8H2,1H3,(H,17,18)
InChIKeyRFAWXYJTJYZQLN-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.53
Rot. Bonds6

About 3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid

3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid (PubChem CID 61380366) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid
PubChem CID61380366
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid
SMILESCN(CCC#N)C(=O)COc1cccnc1C(=O)O
InChIInChI=1S/C12H13N3O4/c1-15(7-3-5-13)10(16)8-19-9-4-2-6-14-11(9)12(17)18/h2,4,6H,3,7-8H2,1H3,(H,17,18)
InChIKeyRFAWXYJTJYZQLN-UHFFFAOYSA-N
XLogP0.53
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloroquinolin-8-yl)oxy-N-(2-cyanoethyl)-N-methylacetamide
CID 43243799
3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 61380031
2-(2-acetamidophenoxy)-N-(2-cyanoethyl)-N-methylacetamide
CID 43384578
3-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid
CID 54957131
4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 60676350
N-(2-cyanoethyl)-N-methyl-2-(1,2,3,4-tetrahydroquinolin-8-yloxy)acetamide
CID 61027699
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 17436354
N-(2-cyanoethyl)-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 43213478
2-(1-bromonaphthalen-2-yl)oxy-N-(2-cyanoethyl)-N-methylacetamide
CID 60645400
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate
CID 16528025
3-cyanatopyridine-2-carboxylic acid
CID 130739739
N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide
CID 60645385

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid (CID 61380366) is 3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid is CN(CCC#N)C(=O)COc1cccnc1C(=O)O.
What is the InChIKey of 3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid?
The InChIKey is RFAWXYJTJYZQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-15(7-3-5-13)10(16)8-19-9-4-2-6-14-11(9)12(17)18/h2,4,6H,3,7-8H2,1H3,(H,17,18).
What are the key properties of 3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid?
3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 61380366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).