5-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-6-methylpyridine-2-carboxylic acid

C12H13N3O4 — CID 145446668

IUPAC5-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-6-methylpyridine-2-carboxylic acid
SMILES[H]/N=C(C)/C=C(/Oc1ccc(C(=O)O)nc1C)C(N)=O
InChIInChI=1S/C12H13N3O4/c1-6(13)5-10(11(14)16)19-9-4-3-8(12(17)18)15-7(9)2/h3-5,13H,1-2H3,(H2,14,16)(H,17,18)/b10-5+,13-6+
InChIKeyWFPUXDWJIMVVIH-OTSXPSDFSA-N
MW263.25 g/mol
LogP0.88
Rot. Bonds5

About 5-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-6-methylpyridine-2-carboxylic acid

5-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-6-methylpyridine-2-carboxylic acid (PubChem CID 145446668) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 5-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-6-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-6-methylpyridine-2-carboxylic acid
PubChem CID145446668
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name5-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-6-methylpyridine-2-carboxylic acid
SMILES[H]/N=C(C)/C=C(/Oc1ccc(C(=O)O)nc1C)C(N)=O
InChIInChI=1S/C12H13N3O4/c1-6(13)5-10(11(14)16)19-9-4-3-8(12(17)18)15-7(9)2/h3-5,13H,1-2H3,(H2,14,16)(H,17,18)/b10-5+,13-6+
InChIKeyWFPUXDWJIMVVIH-OTSXPSDFSA-N
XLogP0.88
TPSA126.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Methoxy-6-methylpicolinic acid
CID 281704
5-Butoxypicolinic acid
CID 173872
5-Propoxypyridine-2-carboxylic acid
CID 12919808
5-(Propan-2-yloxy)pyridine-2-carboxylic acid
CID 21897735
5-Phenoxypyridine-2-carboxylic acid
CID 22261483
3-Ethoxy-6-methylpyridine-2-carboxylic acid
CID 22923857
5,6-Dimethoxypyridine-2-carboxylic acid
CID 23002374
5-(2-Ethoxyethoxy)-2-pyridinecarboxylic acid
CID 23467190
5-(Tert-butoxy)pyridine-2-carboxylic acid
CID 68153483
2H,3H-[1,4]dioxino[2,3-b]pyridine-6-carboxylic acid
CID 69177059
2H,3H-furo[3,2-b]pyridine-5-carboxylic acid
CID 84070539
6-[(4-Methoxyphenyl)carbamoyl]pyridine-2-carboxylic acid
CID 43558434

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-6-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-6-methylpyridine-2-carboxylic acid (CID 145446668) is 5-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-6-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-6-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-6-methylpyridine-2-carboxylic acid is [H]/N=C(C)/C=C(/Oc1ccc(C(=O)O)nc1C)C(N)=O.
What is the InChIKey of 5-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-6-methylpyridine-2-carboxylic acid?
The InChIKey is WFPUXDWJIMVVIH-OTSXPSDFSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-6(13)5-10(11(14)16)19-9-4-3-8(12(17)18)15-7(9)2/h3-5,13H,1-2H3,(H2,14,16)(H,17,18)/b10-5+,13-6+.
What are the key properties of 5-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-6-methylpyridine-2-carboxylic acid?
5-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-6-methylpyridine-2-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-6-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 145446668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).