4-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]naphthalen-2-one

C14H15NO3 — CID 87594852

IUPAC4-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]naphthalen-2-one
SMILESCC(C)(C)ON=C1C(=O)C=C(O)c2ccccc21
InChIInChI=1S/C14H15NO3/c1-14(2,3)18-15-13-10-7-5-4-6-9(10)11(16)8-12(13)17/h4-8,16H,1-3H3
InChIKeyAURLPRZGCOWMCT-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.69
Rot. Bonds1

About 4-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]naphthalen-2-one

4-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]naphthalen-2-one (PubChem CID 87594852) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]naphthalen-2-one.

Molecular Properties

Compound Name4-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]naphthalen-2-one
PubChem CID87594852
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name4-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]naphthalen-2-one
SMILESCC(C)(C)ON=C1C(=O)C=C(O)c2ccccc21
InChIInChI=1S/C14H15NO3/c1-14(2,3)18-15-13-10-7-5-4-6-9(10)11(16)8-12(13)17/h4-8,16H,1-3H3
InChIKeyAURLPRZGCOWMCT-UHFFFAOYSA-N
XLogP2.69
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]naphthalen-2-one?
The IUPAC name of 4-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]naphthalen-2-one (CID 87594852) is 4-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]naphthalen-2-one.
What is the SMILES notation for 4-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]naphthalen-2-one?
The canonical SMILES for 4-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]naphthalen-2-one is CC(C)(C)ON=C1C(=O)C=C(O)c2ccccc21.
What is the InChIKey of 4-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]naphthalen-2-one?
The InChIKey is AURLPRZGCOWMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-14(2,3)18-15-13-10-7-5-4-6-9(10)11(16)8-12(13)17/h4-8,16H,1-3H3.
What are the key properties of 4-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]naphthalen-2-one?
4-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]naphthalen-2-one has a molecular weight of 245.28 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]naphthalen-2-one is sourced from PubChem (CID 87594852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).