2-hydroxy-2-quinolin-4-ylbutanedial

C13H11NO3 — CID 87083324

IUPAC2-hydroxy-2-quinolin-4-ylbutanedial
SMILESO=CCC(O)(C=O)c1ccnc2ccccc12
InChIInChI=1S/C13H11NO3/c15-8-6-13(17,9-16)11-5-7-14-12-4-2-1-3-10(11)12/h1-5,7-9,17H,6H2
InChIKeyKHMIZCTYTJULIY-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.21
Rot. Bonds4

About 2-hydroxy-2-quinolin-4-ylbutanedial

2-hydroxy-2-quinolin-4-ylbutanedial (PubChem CID 87083324) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-hydroxy-2-quinolin-4-ylbutanedial.

Molecular Properties

Compound Name2-hydroxy-2-quinolin-4-ylbutanedial
PubChem CID87083324
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name2-hydroxy-2-quinolin-4-ylbutanedial
SMILESO=CCC(O)(C=O)c1ccnc2ccccc12
InChIInChI=1S/C13H11NO3/c15-8-6-13(17,9-16)11-5-7-14-12-4-2-1-3-10(11)12/h1-5,7-9,17H,6H2
InChIKeyKHMIZCTYTJULIY-UHFFFAOYSA-N
XLogP1.21
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2-quinolin-4-ylbutanedial with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-quinolin-4-ylbutanedial?
The IUPAC name of 2-hydroxy-2-quinolin-4-ylbutanedial (CID 87083324) is 2-hydroxy-2-quinolin-4-ylbutanedial.
What is the SMILES notation for 2-hydroxy-2-quinolin-4-ylbutanedial?
The canonical SMILES for 2-hydroxy-2-quinolin-4-ylbutanedial is O=CCC(O)(C=O)c1ccnc2ccccc12.
What is the InChIKey of 2-hydroxy-2-quinolin-4-ylbutanedial?
The InChIKey is KHMIZCTYTJULIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c15-8-6-13(17,9-16)11-5-7-14-12-4-2-1-3-10(11)12/h1-5,7-9,17H,6H2.
What are the key properties of 2-hydroxy-2-quinolin-4-ylbutanedial?
2-hydroxy-2-quinolin-4-ylbutanedial has a molecular weight of 229.24 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-quinolin-4-ylbutanedial is sourced from PubChem (CID 87083324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).