1-but-2-enyl-7-hydroxy-4,6-dioxocyclohepta[b]pyridine-2-carboxylic acid

C15H13NO5 — CID 54305295

IUPAC1-but-2-enyl-7-hydroxy-4,6-dioxocyclohepta[b]pyridine-2-carboxylic acid
SMILESCC=CCn1c(C(=O)O)cc(=O)c2cc(=O)c(O)ccc21
InChIInChI=1S/C15H13NO5/c1-2-3-6-16-10-4-5-12(17)14(19)7-9(10)13(18)8-11(16)15(20)21/h2-5,7-8H,6H2,1H3,(H,17,19)(H,20,21)
InChIKeySHBJCKCVFWTMMK-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.34
Rot. Bonds3

About 1-but-2-enyl-7-hydroxy-4,6-dioxocyclohepta[b]pyridine-2-carboxylic acid

1-but-2-enyl-7-hydroxy-4,6-dioxocyclohepta[b]pyridine-2-carboxylic acid (PubChem CID 54305295) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-but-2-enyl-7-hydroxy-4,6-dioxocyclohepta[b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-but-2-enyl-7-hydroxy-4,6-dioxocyclohepta[b]pyridine-2-carboxylic acid
PubChem CID54305295
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name1-but-2-enyl-7-hydroxy-4,6-dioxocyclohepta[b]pyridine-2-carboxylic acid
SMILESCC=CCn1c(C(=O)O)cc(=O)c2cc(=O)c(O)ccc21
InChIInChI=1S/C15H13NO5/c1-2-3-6-16-10-4-5-12(17)14(19)7-9(10)13(18)8-11(16)15(20)21/h2-5,7-8H,6H2,1H3,(H,17,19)(H,20,21)
InChIKeySHBJCKCVFWTMMK-UHFFFAOYSA-N
XLogP1.34
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-but-2-enyl-7-hydroxy-4,6-dioxocyclohepta[b]pyridine-2-carboxylic acid?
The IUPAC name of 1-but-2-enyl-7-hydroxy-4,6-dioxocyclohepta[b]pyridine-2-carboxylic acid (CID 54305295) is 1-but-2-enyl-7-hydroxy-4,6-dioxocyclohepta[b]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-but-2-enyl-7-hydroxy-4,6-dioxocyclohepta[b]pyridine-2-carboxylic acid?
The canonical SMILES for 1-but-2-enyl-7-hydroxy-4,6-dioxocyclohepta[b]pyridine-2-carboxylic acid is CC=CCn1c(C(=O)O)cc(=O)c2cc(=O)c(O)ccc21.
What is the InChIKey of 1-but-2-enyl-7-hydroxy-4,6-dioxocyclohepta[b]pyridine-2-carboxylic acid?
The InChIKey is SHBJCKCVFWTMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-2-3-6-16-10-4-5-12(17)14(19)7-9(10)13(18)8-11(16)15(20)21/h2-5,7-8H,6H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 1-but-2-enyl-7-hydroxy-4,6-dioxocyclohepta[b]pyridine-2-carboxylic acid?
1-but-2-enyl-7-hydroxy-4,6-dioxocyclohepta[b]pyridine-2-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-7-hydroxy-4,6-dioxocyclohepta[b]pyridine-2-carboxylic acid is sourced from PubChem (CID 54305295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).