7-tert-butyl-5-ethyl-3H-1,3-benzoxazol-2-one

C13H17NO2 — CID 62369360

IUPAC7-tert-butyl-5-ethyl-3H-1,3-benzoxazol-2-one
SMILESCCc1cc(C(C)(C)C)c2oc(=O)[nH]c2c1
InChIInChI=1S/C13H17NO2/c1-5-8-6-9(13(2,3)4)11-10(7-8)14-12(15)16-11/h6-7H,5H2,1-4H3,(H,14,15)
InChIKeyIFJBJOXWGREPSV-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.98
Rot. Bonds1

About 7-tert-butyl-5-ethyl-3H-1,3-benzoxazol-2-one

7-tert-butyl-5-ethyl-3H-1,3-benzoxazol-2-one (PubChem CID 62369360) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 7-tert-butyl-5-ethyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-tert-butyl-5-ethyl-3H-1,3-benzoxazol-2-one
PubChem CID62369360
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name7-tert-butyl-5-ethyl-3H-1,3-benzoxazol-2-one
SMILESCCc1cc(C(C)(C)C)c2oc(=O)[nH]c2c1
InChIInChI=1S/C13H17NO2/c1-5-8-6-9(13(2,3)4)11-10(7-8)14-12(15)16-11/h6-7H,5H2,1-4H3,(H,14,15)
InChIKeyIFJBJOXWGREPSV-UHFFFAOYSA-N
XLogP2.98
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-tert-butyl-5-ethyl-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-ethyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-tert-butyl-5-ethyl-3H-1,3-benzoxazol-2-one (CID 62369360) is 7-tert-butyl-5-ethyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-tert-butyl-5-ethyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-tert-butyl-5-ethyl-3H-1,3-benzoxazol-2-one is CCc1cc(C(C)(C)C)c2oc(=O)[nH]c2c1.
What is the InChIKey of 7-tert-butyl-5-ethyl-3H-1,3-benzoxazol-2-one?
The InChIKey is IFJBJOXWGREPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-5-8-6-9(13(2,3)4)11-10(7-8)14-12(15)16-11/h6-7H,5H2,1-4H3,(H,14,15).
What are the key properties of 7-tert-butyl-5-ethyl-3H-1,3-benzoxazol-2-one?
7-tert-butyl-5-ethyl-3H-1,3-benzoxazol-2-one has a molecular weight of 219.28 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-ethyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 62369360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).