5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid

C11H11N3O4 — CID 79795043

IUPAC5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
SMILESN#CCCNC(=O)COc1ccc(C(=O)O)nc1
InChIInChI=1S/C11H11N3O4/c12-4-1-5-13-10(15)7-18-8-2-3-9(11(16)17)14-6-8/h2-3,6H,1,5,7H2,(H,13,15)(H,16,17)
InChIKeyLDNXOJMNBIAOSC-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.19
Rot. Bonds6

About 5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid

5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid (PubChem CID 79795043) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
PubChem CID79795043
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
SMILESN#CCCNC(=O)COc1ccc(C(=O)O)nc1
InChIInChI=1S/C11H11N3O4/c12-4-1-5-13-10(15)7-18-8-2-3-9(11(16)17)14-6-8/h2-3,6H,1,5,7H2,(H,13,15)(H,16,17)
InChIKeyLDNXOJMNBIAOSC-UHFFFAOYSA-N
XLogP0.19
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3-methylbutylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 79795056
N-(2-cyanoethyl)-2-[[6-(ethylaminomethyl)-3-pyridinyl]oxy]acetamide
CID 79776242
5-(3-cyanopropoxy)pyridine-2-carboxylic acid
CID 79794689
5-[2-(tert-butylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 79795048
2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 78933215
N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide
CID 24700275
2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 63062702
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid
CID 28932954
5-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 79794697
2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60712950
2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 78936989
2-(4-chlorophenoxy)-N-(3-cyanopropyl)acetamide
CID 62668489

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid (CID 79795043) is 5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid is N#CCCNC(=O)COc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid?
The InChIKey is LDNXOJMNBIAOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c12-4-1-5-13-10(15)7-18-8-2-3-9(11(16)17)14-6-8/h2-3,6H,1,5,7H2,(H,13,15)(H,16,17).
What are the key properties of 5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid?
5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid has a molecular weight of 249.23 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 79795043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).