2-anilinooxycycloheptan-1-one

C13H17NO2 — CID 23124527

IUPAC2-anilinooxycycloheptan-1-one
SMILESO=C1CCCCCC1ONc1ccccc1
InChIInChI=1S/C13H17NO2/c15-12-9-5-2-6-10-13(12)16-14-11-7-3-1-4-8-11/h1,3-4,7-8,13-14H,2,5-6,9-10H2
InChIKeyAGANEPCIYZTRED-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.93
Rot. Bonds3

About 2-anilinooxycycloheptan-1-one

2-anilinooxycycloheptan-1-one (PubChem CID 23124527) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-anilinooxycycloheptan-1-one.

Molecular Properties

Compound Name2-anilinooxycycloheptan-1-one
PubChem CID23124527
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-anilinooxycycloheptan-1-one
SMILESO=C1CCCCCC1ONc1ccccc1
InChIInChI=1S/C13H17NO2/c15-12-9-5-2-6-10-13(12)16-14-11-7-3-1-4-8-11/h1,3-4,7-8,13-14H,2,5-6,9-10H2
InChIKeyAGANEPCIYZTRED-UHFFFAOYSA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.93
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 2-anilinooxycycloheptan-1-one?
The IUPAC name of 2-anilinooxycycloheptan-1-one (CID 23124527) is 2-anilinooxycycloheptan-1-one.
What is the SMILES notation for 2-anilinooxycycloheptan-1-one?
The canonical SMILES for 2-anilinooxycycloheptan-1-one is O=C1CCCCCC1ONc1ccccc1.
What is the InChIKey of 2-anilinooxycycloheptan-1-one?
The InChIKey is AGANEPCIYZTRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-12-9-5-2-6-10-13(12)16-14-11-7-3-1-4-8-11/h1,3-4,7-8,13-14H,2,5-6,9-10H2.
What are the key properties of 2-anilinooxycycloheptan-1-one?
2-anilinooxycycloheptan-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilinooxycycloheptan-1-one is sourced from PubChem (CID 23124527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).