3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)inden-1-one

C15H15NO3 — CID 135423538

IUPAC3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)inden-1-one
SMILESO=C1C(/C=N/CC2CCCO2)=C(O)c2ccccc21
InChIInChI=1S/C15H15NO3/c17-14-11-5-1-2-6-12(11)15(18)13(14)9-16-8-10-4-3-7-19-10/h1-2,5-6,9-10,17H,3-4,7-8H2/b16-9+
InChIKeyZJGXPUBBMGFFPC-CXUHLZMHSA-N
MW257.29 g/mol
LogP2.40
Rot. Bonds3

About 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)inden-1-one

3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)inden-1-one (PubChem CID 135423538) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)inden-1-one
PubChem CID135423538
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)inden-1-one
SMILESO=C1C(/C=N/CC2CCCO2)=C(O)c2ccccc21
InChIInChI=1S/C15H15NO3/c17-14-11-5-1-2-6-12(11)15(18)13(14)9-16-8-10-4-3-7-19-10/h1-2,5-6,9-10,17H,3-4,7-8H2/b16-9+
InChIKeyZJGXPUBBMGFFPC-CXUHLZMHSA-N
XLogP2.40
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.40
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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)inden-1-one?
The IUPAC name of 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)inden-1-one (CID 135423538) is 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)inden-1-one.
What is the SMILES notation for 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)inden-1-one?
The canonical SMILES for 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)inden-1-one is O=C1C(/C=N/CC2CCCO2)=C(O)c2ccccc21.
What is the InChIKey of 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)inden-1-one?
The InChIKey is ZJGXPUBBMGFFPC-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H15NO3/c17-14-11-5-1-2-6-12(11)15(18)13(14)9-16-8-10-4-3-7-19-10/h1-2,5-6,9-10,17H,3-4,7-8H2/b16-9+.
What are the key properties of 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)inden-1-one?
3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)inden-1-one has a molecular weight of 257.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(oxolan-2-ylmethyliminomethyl)inden-1-one is sourced from PubChem (CID 135423538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).