3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid

C10H9N3O4 — CID 61380031

IUPAC3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
SMILESN#CCNC(=O)COc1cccnc1C(=O)O
InChIInChI=1S/C10H9N3O4/c11-3-5-12-8(14)6-17-7-2-1-4-13-9(7)10(15)16/h1-2,4H,5-6H2,(H,12,14)(H,15,16)
InChIKeyBALFLQYMGXURNG-UHFFFAOYSA-N
MW235.20 g/mol
LogP-0.20
Rot. Bonds5

About 3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid

3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid (PubChem CID 61380031) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
PubChem CID61380031
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
SMILESN#CCNC(=O)COc1cccnc1C(=O)O
InChIInChI=1S/C10H9N3O4/c11-3-5-12-8(14)6-17-7-2-1-4-13-9(7)10(15)16/h1-2,4H,5-6H2,(H,12,14)(H,15,16)
InChIKeyBALFLQYMGXURNG-UHFFFAOYSA-N
XLogP-0.20
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methoxyethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 61380351
3-[2-(3-methoxypropylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 61380362
3-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]pyridine-2-carboxylic acid
CID 61380261
3-[2-(ethoxycarbonylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 61380447
3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid
CID 61380366
2-(2-acetylphenoxy)-N-(cyanomethyl)acetamide
CID 24701029
2-(cyanomethylcarbamoyl)pyridine-3-carboxylic acid
CID 57302140
2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 43471761
3-cyanatopyridine-2-carboxylic acid
CID 130739739
N-(cyanomethyl)-2-[2-(1-hydroxypropyl)phenoxy]acetamide
CID 43503572
N-(cyanomethyl)-2-(2,4-dimethylphenoxy)acetamide
CID 62399924
3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid
CID 140907193

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid (CID 61380031) is 3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid is N#CCNC(=O)COc1cccnc1C(=O)O.
What is the InChIKey of 3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid?
The InChIKey is BALFLQYMGXURNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c11-3-5-12-8(14)6-17-7-2-1-4-13-9(7)10(15)16/h1-2,4H,5-6H2,(H,12,14)(H,15,16).
What are the key properties of 3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid?
3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid has a molecular weight of 235.20 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 61380031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).