1-[2-(cyanomethylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid

C10H9N3O4 — CID 82898006

IUPAC1-[2-(cyanomethylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid
SMILESN#CCNC(=O)Cn1ccc(C(=O)O)cc1=O
InChIInChI=1S/C10H9N3O4/c11-2-3-12-8(14)6-13-4-1-7(10(16)17)5-9(13)15/h1,4-5H,3,6H2,(H,12,14)(H,16,17)
InChIKeyIUJBJWPBTYILMV-UHFFFAOYSA-N
MW235.20 g/mol
LogP-0.81
Rot. Bonds4

About 1-[2-(cyanomethylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid

1-[2-(cyanomethylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid (PubChem CID 82898006) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 1-[2-(cyanomethylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyanomethylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid
PubChem CID82898006
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name1-[2-(cyanomethylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid
SMILESN#CCNC(=O)Cn1ccc(C(=O)O)cc1=O
InChIInChI=1S/C10H9N3O4/c11-2-3-12-8(14)6-13-4-1-7(10(16)17)5-9(13)15/h1,4-5H,3,6H2,(H,12,14)(H,16,17)
InChIKeyIUJBJWPBTYILMV-UHFFFAOYSA-N
XLogP-0.81
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 5-0.81
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

1-[2-(2-methylpropylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid
CID 82901827
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid
CID 82903265
2-(3-bromo-2-oxo-1-pyridinyl)-N-(cyanomethyl)acetamide
CID 114761020
2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999972
1-(2-carboxyprop-2-enyl)-2-oxopyridine-4-carboxylic acid
CID 46868566
1-(2-chloroprop-2-enyl)-2-oxopyridine-4-carboxylic acid
CID 82903725
N-(cyanomethyl)-2-(6-oxopyrimidin-1-yl)acetamide
CID 115679462
N-(cyanomethyl)-2-indol-1-ylacetamide
CID 55220475
2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid
CID 82902412
2-(4-cyanoindol-1-yl)-N-(cyanomethyl)acetamide
CID 114015835
2-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]acetic acid
CID 146134067
2-oxo-1-(2-oxo-2-piperidin-1-ylethyl)pyridine-4-carboxylic acid
CID 82902984

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyanomethylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid?
The IUPAC name of 1-[2-(cyanomethylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid (CID 82898006) is 1-[2-(cyanomethylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(cyanomethylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid?
The canonical SMILES for 1-[2-(cyanomethylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid is N#CCNC(=O)Cn1ccc(C(=O)O)cc1=O.
What is the InChIKey of 1-[2-(cyanomethylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid?
The InChIKey is IUJBJWPBTYILMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c11-2-3-12-8(14)6-13-4-1-7(10(16)17)5-9(13)15/h1,4-5H,3,6H2,(H,12,14)(H,16,17).
What are the key properties of 1-[2-(cyanomethylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid?
1-[2-(cyanomethylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid has a molecular weight of 235.20 g/mol, XLogP of -0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyanomethylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 82898006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).