ethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one

C13H21NO2 — CID 143272325

IUPACethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one
SMILESCC.CC(=O)CCc1ccc(C)c(NO)c1
InChIInChI=1S/C11H15NO2.C2H6/c1-8-3-5-10(6-4-9(2)13)7-11(8)12-14;1-2/h3,5,7,12,14H,4,6H2,1-2H3;1-2H3
InChIKeyGLWRIUQVWJZPMQ-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.34
Rot. Bonds4

About ethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one

ethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one (PubChem CID 143272325) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one.

Molecular Properties

Compound Nameethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one
PubChem CID143272325
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one
SMILESCC.CC(=O)CCc1ccc(C)c(NO)c1
InChIInChI=1S/C11H15NO2.C2H6/c1-8-3-5-10(6-4-9(2)13)7-11(8)12-14;1-2/h3,5,7,12,14H,4,6H2,1-2H3;1-2H3
InChIKeyGLWRIUQVWJZPMQ-UHFFFAOYSA-N
XLogP3.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one?
The IUPAC name of ethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one (CID 143272325) is ethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one.
What is the SMILES notation for ethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one?
The canonical SMILES for ethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one is CC.CC(=O)CCc1ccc(C)c(NO)c1.
What is the InChIKey of ethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one?
The InChIKey is GLWRIUQVWJZPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C2H6/c1-8-3-5-10(6-4-9(2)13)7-11(8)12-14;1-2/h3,5,7,12,14H,4,6H2,1-2H3;1-2H3.
What are the key properties of ethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one?
ethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one has a molecular weight of 223.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one is sourced from PubChem (CID 143272325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).