4-oxoindole-2-carbaldehyde

C9H5NO2 — CID 173131151

IUPAC4-oxoindole-2-carbaldehyde
SMILESO=CC1=NC2=CC=CC(=O)C2=C1
InChIInChI=1S/C9H5NO2/c11-5-6-4-7-8(10-6)2-1-3-9(7)12/h1-5H
InChIKeyZKJLPEFYILAEIB-UHFFFAOYSA-N
MW159.14 g/mol
LogP0.59
Rot. Bonds1

About 4-oxoindole-2-carbaldehyde

4-oxoindole-2-carbaldehyde (PubChem CID 173131151) has the molecular formula C9H5NO2 and a molecular weight of 159.14 g/mol. Its IUPAC name is 4-oxoindole-2-carbaldehyde.

Molecular Properties

Compound Name4-oxoindole-2-carbaldehyde
PubChem CID173131151
Molecular FormulaC9H5NO2
Molecular Weight159.14 g/mol
Exact Mass159.03
IUPAC Name4-oxoindole-2-carbaldehyde
SMILESO=CC1=NC2=CC=CC(=O)C2=C1
InChIInChI=1S/C9H5NO2/c11-5-6-4-7-8(10-6)2-1-3-9(7)12/h1-5H
InChIKeyZKJLPEFYILAEIB-UHFFFAOYSA-N
XLogP0.59
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxoindole-2-carbaldehyde?
The IUPAC name of 4-oxoindole-2-carbaldehyde (CID 173131151) is 4-oxoindole-2-carbaldehyde.
What is the SMILES notation for 4-oxoindole-2-carbaldehyde?
The canonical SMILES for 4-oxoindole-2-carbaldehyde is O=CC1=NC2=CC=CC(=O)C2=C1.
What is the InChIKey of 4-oxoindole-2-carbaldehyde?
The InChIKey is ZKJLPEFYILAEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO2/c11-5-6-4-7-8(10-6)2-1-3-9(7)12/h1-5H.
What are the key properties of 4-oxoindole-2-carbaldehyde?
4-oxoindole-2-carbaldehyde has a molecular weight of 159.14 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxoindole-2-carbaldehyde is sourced from PubChem (CID 173131151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).