3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one

C13H13NO3 — CID 135486242

IUPAC3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one
SMILESCOCC/N=C/C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO3/c1-17-7-6-14-8-11-12(15)9-4-2-3-5-10(9)13(11)16/h2-5,8,15H,6-7H2,1H3/b14-8+
InChIKeyIIIQAWCKNXNNQF-RIYZIHGNSA-N
MW231.25 g/mol
LogP1.87
Rot. Bonds4

About 3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one

3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one (PubChem CID 135486242) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one
PubChem CID135486242
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one
SMILESCOCC/N=C/C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO3/c1-17-7-6-14-8-11-12(15)9-4-2-3-5-10(9)13(11)16/h2-5,8,15H,6-7H2,1H3/b14-8+
InChIKeyIIIQAWCKNXNNQF-RIYZIHGNSA-N
XLogP1.87
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one 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 3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one?
The IUPAC name of 3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one (CID 135486242) is 3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one.
What is the SMILES notation for 3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one?
The canonical SMILES for 3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one is COCC/N=C/C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one?
The InChIKey is IIIQAWCKNXNNQF-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H13NO3/c1-17-7-6-14-8-11-12(15)9-4-2-3-5-10(9)13(11)16/h2-5,8,15H,6-7H2,1H3/b14-8+.
What are the key properties of 3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one?
3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one has a molecular weight of 231.25 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one is sourced from PubChem (CID 135486242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).