3-hydroxy-2-(C-methyl-N-propylcarbonimidoyl)inden-1-one

C14H15NO2 — CID 135476832

IUPAC3-hydroxy-2-(C-methyl-N-propylcarbonimidoyl)inden-1-one
SMILESCCC/N=C(\C)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO2/c1-3-8-15-9(2)12-13(16)10-6-4-5-7-11(10)14(12)17/h4-7,16H,3,8H2,1-2H3/b15-9+
InChIKeyIWNFOEHYOKZPJV-OQLLNIDSSA-N
MW229.28 g/mol
LogP3.02
Rot. Bonds3

About 3-hydroxy-2-(C-methyl-N-propylcarbonimidoyl)inden-1-one

3-hydroxy-2-(C-methyl-N-propylcarbonimidoyl)inden-1-one (PubChem CID 135476832) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-hydroxy-2-(C-methyl-N-propylcarbonimidoyl)inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(C-methyl-N-propylcarbonimidoyl)inden-1-one
PubChem CID135476832
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name3-hydroxy-2-(C-methyl-N-propylcarbonimidoyl)inden-1-one
SMILESCCC/N=C(\C)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO2/c1-3-8-15-9(2)12-13(16)10-6-4-5-7-11(10)14(12)17/h4-7,16H,3,8H2,1-2H3/b15-9+
InChIKeyIWNFOEHYOKZPJV-OQLLNIDSSA-N
XLogP3.02
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.02
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-(C-methyl-N-propylcarbonimidoyl)inden-1-one?
The IUPAC name of 3-hydroxy-2-(C-methyl-N-propylcarbonimidoyl)inden-1-one (CID 135476832) is 3-hydroxy-2-(C-methyl-N-propylcarbonimidoyl)inden-1-one.
What is the SMILES notation for 3-hydroxy-2-(C-methyl-N-propylcarbonimidoyl)inden-1-one?
The canonical SMILES for 3-hydroxy-2-(C-methyl-N-propylcarbonimidoyl)inden-1-one is CCC/N=C(\C)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-hydroxy-2-(C-methyl-N-propylcarbonimidoyl)inden-1-one?
The InChIKey is IWNFOEHYOKZPJV-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-8-15-9(2)12-13(16)10-6-4-5-7-11(10)14(12)17/h4-7,16H,3,8H2,1-2H3/b15-9+.
What are the key properties of 3-hydroxy-2-(C-methyl-N-propylcarbonimidoyl)inden-1-one?
3-hydroxy-2-(C-methyl-N-propylcarbonimidoyl)inden-1-one has a molecular weight of 229.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(C-methyl-N-propylcarbonimidoyl)inden-1-one is sourced from PubChem (CID 135476832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).