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

C14H15NO2 — CID 135442004

IUPAC3-hydroxy-2-(2-methylpropyliminomethyl)inden-1-one
SMILESCC(C)C/N=C/C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO2/c1-9(2)7-15-8-12-13(16)10-5-3-4-6-11(10)14(12)17/h3-6,8-9,16H,7H2,1-2H3/b15-8+
InChIKeyBYUNFCURENSSJR-OVCLIPMQSA-N
MW229.28 g/mol
LogP2.88
Rot. Bonds3

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

3-hydroxy-2-(2-methylpropyliminomethyl)inden-1-one (PubChem CID 135442004) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-hydroxy-2-(2-methylpropyliminomethyl)inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-methylpropyliminomethyl)inden-1-one
PubChem CID135442004
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name3-hydroxy-2-(2-methylpropyliminomethyl)inden-1-one
SMILESCC(C)C/N=C/C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO2/c1-9(2)7-15-8-12-13(16)10-5-3-4-6-11(10)14(12)17/h3-6,8-9,16H,7H2,1-2H3/b15-8+
InChIKeyBYUNFCURENSSJR-OVCLIPMQSA-N
XLogP2.88
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 ≤ 52.88
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-(2-methylpropyliminomethyl)inden-1-one?
The IUPAC name of 3-hydroxy-2-(2-methylpropyliminomethyl)inden-1-one (CID 135442004) is 3-hydroxy-2-(2-methylpropyliminomethyl)inden-1-one.
What is the SMILES notation for 3-hydroxy-2-(2-methylpropyliminomethyl)inden-1-one?
The canonical SMILES for 3-hydroxy-2-(2-methylpropyliminomethyl)inden-1-one is CC(C)C/N=C/C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-hydroxy-2-(2-methylpropyliminomethyl)inden-1-one?
The InChIKey is BYUNFCURENSSJR-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H15NO2/c1-9(2)7-15-8-12-13(16)10-5-3-4-6-11(10)14(12)17/h3-6,8-9,16H,7H2,1-2H3/b15-8+.
What are the key properties of 3-hydroxy-2-(2-methylpropyliminomethyl)inden-1-one?
3-hydroxy-2-(2-methylpropyliminomethyl)inden-1-one has a molecular weight of 229.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-methylpropyliminomethyl)inden-1-one is sourced from PubChem (CID 135442004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).