5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid

C12H14BrN3O3 — CID 55170952

IUPAC5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid
SMILESCOCCN(CCC#N)c1ncc(Br)cc1C(=O)O
InChIInChI=1S/C12H14BrN3O3/c1-19-6-5-16(4-2-3-14)11-10(12(17)18)7-9(13)8-15-11/h7-8H,2,4-6H2,1H3,(H,17,18)
InChIKeySKFMJRPGIMBTJG-UHFFFAOYSA-N
MW328.17 g/mol
LogP1.91
Rot. Bonds7

About 5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid

5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid (PubChem CID 55170952) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is 5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid
PubChem CID55170952
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid
SMILESCOCCN(CCC#N)c1ncc(Br)cc1C(=O)O
InChIInChI=1S/C12H14BrN3O3/c1-19-6-5-16(4-2-3-14)11-10(12(17)18)7-9(13)8-15-11/h7-8H,2,4-6H2,1H3,(H,17,18)
InChIKeySKFMJRPGIMBTJG-UHFFFAOYSA-N
XLogP1.91
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[2-ethoxyethyl(ethyl)amino]pyridine-3-carboxylic acid
CID 63690941
5-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2-(methylamino)pyridine-3-carboxamide
CID 63289968
5-bromo-2-(diethylamino)pyridine-3-carboxylic acid
CID 59700072
3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile
CID 82966580
3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile
CID 80628515
5-amino-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-4-carboxamide
CID 114090352
5-bromo-2-[2-ethoxyethyl(methyl)amino]pyridine-3-carboxylic acid
CID 81055009
5-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyridine-3-carboxylic acid
CID 104560416
3-[2-methoxyethyl(pyrimidin-2-yl)amino]propanenitrile
CID 63286973
5-bromo-2-chloro-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide
CID 62001227
3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80830637
5-bromo-2-(4-methoxybutylamino)pyridine-3-carboxylic acid
CID 62001365

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid (CID 55170952) is 5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid is COCCN(CCC#N)c1ncc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid?
The InChIKey is SKFMJRPGIMBTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-19-6-5-16(4-2-3-14)11-10(12(17)18)7-9(13)8-15-11/h7-8H,2,4-6H2,1H3,(H,17,18).
What are the key properties of 5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid?
5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid has a molecular weight of 328.17 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 55170952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).