2-octyl-1,2-benzoxazol-3-one

C15H21NO2 — CID 57398502

IUPAC2-octyl-1,2-benzoxazol-3-one
SMILESCCCCCCCCn1oc2ccccc2c1=O
InChIInChI=1S/C15H21NO2/c1-2-3-4-5-6-9-12-16-15(17)13-10-7-8-11-14(13)18-16/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyQNQKKJGEYQECBB-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.95
Rot. Bonds7

About 2-octyl-1,2-benzoxazol-3-one

2-octyl-1,2-benzoxazol-3-one (PubChem CID 57398502) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-octyl-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name2-octyl-1,2-benzoxazol-3-one
PubChem CID57398502
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-octyl-1,2-benzoxazol-3-one
SMILESCCCCCCCCn1oc2ccccc2c1=O
InChIInChI=1S/C15H21NO2/c1-2-3-4-5-6-9-12-16-15(17)13-10-7-8-11-14(13)18-16/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyQNQKKJGEYQECBB-UHFFFAOYSA-N
XLogP3.95
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-octyl-1,2-benzoxazol-3-one?
The IUPAC name of 2-octyl-1,2-benzoxazol-3-one (CID 57398502) is 2-octyl-1,2-benzoxazol-3-one.
What is the SMILES notation for 2-octyl-1,2-benzoxazol-3-one?
The canonical SMILES for 2-octyl-1,2-benzoxazol-3-one is CCCCCCCCn1oc2ccccc2c1=O.
What is the InChIKey of 2-octyl-1,2-benzoxazol-3-one?
The InChIKey is QNQKKJGEYQECBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-3-4-5-6-9-12-16-15(17)13-10-7-8-11-14(13)18-16/h7-8,10-11H,2-6,9,12H2,1H3.
What are the key properties of 2-octyl-1,2-benzoxazol-3-one?
2-octyl-1,2-benzoxazol-3-one has a molecular weight of 247.34 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-1,2-benzoxazol-3-one is sourced from PubChem (CID 57398502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).