1-anilinooxypropan-2-one

C9H11NO2 — CID 23150410

IUPAC1-anilinooxypropan-2-one
SMILESCC(=O)CONc1ccccc1
InChIInChI=1S/C9H11NO2/c1-8(11)7-12-10-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyXSCZEHLRSPXACT-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.62
Rot. Bonds4

About 1-anilinooxypropan-2-one

1-anilinooxypropan-2-one (PubChem CID 23150410) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1-anilinooxypropan-2-one.

Molecular Properties

Compound Name1-anilinooxypropan-2-one
PubChem CID23150410
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1-anilinooxypropan-2-one
SMILESCC(=O)CONc1ccccc1
InChIInChI=1S/C9H11NO2/c1-8(11)7-12-10-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyXSCZEHLRSPXACT-UHFFFAOYSA-N
XLogP1.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.62
H-Bond Donors ≤ 51
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 1-anilinooxypropan-2-one?
The IUPAC name of 1-anilinooxypropan-2-one (CID 23150410) is 1-anilinooxypropan-2-one.
What is the SMILES notation for 1-anilinooxypropan-2-one?
The canonical SMILES for 1-anilinooxypropan-2-one is CC(=O)CONc1ccccc1.
What is the InChIKey of 1-anilinooxypropan-2-one?
The InChIKey is XSCZEHLRSPXACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-8(11)7-12-10-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3.
What are the key properties of 1-anilinooxypropan-2-one?
1-anilinooxypropan-2-one has a molecular weight of 165.19 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilinooxypropan-2-one is sourced from PubChem (CID 23150410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).