(Z)-2-(2-oxoquinolin-1-yl)but-2-enedioic acid

C13H9NO5 — CID 174689179

IUPAC(Z)-2-(2-oxoquinolin-1-yl)but-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)n1c(=O)ccc2ccccc21
InChIInChI=1S/C13H9NO5/c15-11-6-5-8-3-1-2-4-9(8)14(11)10(13(18)19)7-12(16)17/h1-7H,(H,16,17)(H,18,19)/b10-7-
InChIKeyFXAFUXWBOVABBG-YFHOEESVSA-N
MW259.22 g/mol
LogP1.01
Rot. Bonds3

About (Z)-2-(2-oxoquinolin-1-yl)but-2-enedioic acid

(Z)-2-(2-oxoquinolin-1-yl)but-2-enedioic acid (PubChem CID 174689179) has the molecular formula C13H9NO5 and a molecular weight of 259.22 g/mol. Its IUPAC name is (Z)-2-(2-oxoquinolin-1-yl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(2-oxoquinolin-1-yl)but-2-enedioic acid
PubChem CID174689179
Molecular FormulaC13H9NO5
Molecular Weight259.22 g/mol
Exact Mass259.05
IUPAC Name(Z)-2-(2-oxoquinolin-1-yl)but-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)n1c(=O)ccc2ccccc21
InChIInChI=1S/C13H9NO5/c15-11-6-5-8-3-1-2-4-9(8)14(11)10(13(18)19)7-12(16)17/h1-7H,(H,16,17)(H,18,19)/b10-7-
InChIKeyFXAFUXWBOVABBG-YFHOEESVSA-N
XLogP1.01
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-oxoquinolin-1-yl)but-2-enedioic acid?
The IUPAC name of (Z)-2-(2-oxoquinolin-1-yl)but-2-enedioic acid (CID 174689179) is (Z)-2-(2-oxoquinolin-1-yl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(2-oxoquinolin-1-yl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(2-oxoquinolin-1-yl)but-2-enedioic acid is O=C(O)/C=C(/C(=O)O)n1c(=O)ccc2ccccc21.
What is the InChIKey of (Z)-2-(2-oxoquinolin-1-yl)but-2-enedioic acid?
The InChIKey is FXAFUXWBOVABBG-YFHOEESVSA-N. The full InChI is InChI=1S/C13H9NO5/c15-11-6-5-8-3-1-2-4-9(8)14(11)10(13(18)19)7-12(16)17/h1-7H,(H,16,17)(H,18,19)/b10-7-.
What are the key properties of (Z)-2-(2-oxoquinolin-1-yl)but-2-enedioic acid?
(Z)-2-(2-oxoquinolin-1-yl)but-2-enedioic acid has a molecular weight of 259.22 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-oxoquinolin-1-yl)but-2-enedioic acid is sourced from PubChem (CID 174689179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).