1-[(E)-but-2-enyl]-6-oxopyridine-3-carboxylic acid

C10H11NO3 — CID 28545450

IUPAC1-[(E)-but-2-enyl]-6-oxopyridine-3-carboxylic acid
SMILESC/C=C/Cn1cc(C(=O)O)ccc1=O
InChIInChI=1S/C10H11NO3/c1-2-3-6-11-7-8(10(13)14)4-5-9(11)12/h2-5,7H,6H2,1H3,(H,13,14)/b3-2+
InChIKeyGDCATANJGVAZGZ-NSCUHMNNSA-N
MW193.20 g/mol
LogP1.12
Rot. Bonds3

About 1-[(E)-but-2-enyl]-6-oxopyridine-3-carboxylic acid

1-[(E)-but-2-enyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 28545450) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-6-oxopyridine-3-carboxylic acid
PubChem CID28545450
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name1-[(E)-but-2-enyl]-6-oxopyridine-3-carboxylic acid
SMILESC/C=C/Cn1cc(C(=O)O)ccc1=O
InChIInChI=1S/C10H11NO3/c1-2-3-6-11-7-8(10(13)14)4-5-9(11)12/h2-5,7H,6H2,1H3,(H,13,14)/b3-2+
InChIKeyGDCATANJGVAZGZ-NSCUHMNNSA-N
XLogP1.12
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[(E)-but-2-enyl]-6-oxopyridine-3-carboxylic acid (CID 28545450) is 1-[(E)-but-2-enyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-but-2-enyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-but-2-enyl]-6-oxopyridine-3-carboxylic acid is C/C=C/Cn1cc(C(=O)O)ccc1=O.
What is the InChIKey of 1-[(E)-but-2-enyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is GDCATANJGVAZGZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11NO3/c1-2-3-6-11-7-8(10(13)14)4-5-9(11)12/h2-5,7H,6H2,1H3,(H,13,14)/b3-2+.
What are the key properties of 1-[(E)-but-2-enyl]-6-oxopyridine-3-carboxylic acid?
1-[(E)-but-2-enyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 193.20 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 28545450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).