3-hydroxy-2-(propan-2-yliminomethyl)inden-1-one

C13H13NO2 — CID 135416870

IUPAC3-hydroxy-2-(propan-2-yliminomethyl)inden-1-one
SMILESCC(C)/N=C/C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO2/c1-8(2)14-7-11-12(15)9-5-3-4-6-10(9)13(11)16/h3-8,15H,1-2H3/b14-7+
InChIKeyPWGWMEJKKNETTF-VGOFMYFVSA-N
MW215.25 g/mol
LogP2.63
Rot. Bonds2

About 3-hydroxy-2-(propan-2-yliminomethyl)inden-1-one

3-hydroxy-2-(propan-2-yliminomethyl)inden-1-one (PubChem CID 135416870) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-hydroxy-2-(propan-2-yliminomethyl)inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(propan-2-yliminomethyl)inden-1-one
PubChem CID135416870
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name3-hydroxy-2-(propan-2-yliminomethyl)inden-1-one
SMILESCC(C)/N=C/C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO2/c1-8(2)14-7-11-12(15)9-5-3-4-6-10(9)13(11)16/h3-8,15H,1-2H3/b14-7+
InChIKeyPWGWMEJKKNETTF-VGOFMYFVSA-N
XLogP2.63
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(propan-2-yliminomethyl)inden-1-one?
The IUPAC name of 3-hydroxy-2-(propan-2-yliminomethyl)inden-1-one (CID 135416870) is 3-hydroxy-2-(propan-2-yliminomethyl)inden-1-one.
What is the SMILES notation for 3-hydroxy-2-(propan-2-yliminomethyl)inden-1-one?
The canonical SMILES for 3-hydroxy-2-(propan-2-yliminomethyl)inden-1-one is CC(C)/N=C/C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-hydroxy-2-(propan-2-yliminomethyl)inden-1-one?
The InChIKey is PWGWMEJKKNETTF-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H13NO2/c1-8(2)14-7-11-12(15)9-5-3-4-6-10(9)13(11)16/h3-8,15H,1-2H3/b14-7+.
What are the key properties of 3-hydroxy-2-(propan-2-yliminomethyl)inden-1-one?
3-hydroxy-2-(propan-2-yliminomethyl)inden-1-one has a molecular weight of 215.25 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(propan-2-yliminomethyl)inden-1-one is sourced from PubChem (CID 135416870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).