2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole

C12H13NO3 — CID 45095365

IUPAC2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole
SMILESCCc1nc2cc(OCC3CO3)ccc2o1
InChIInChI=1S/C12H13NO3/c1-2-12-13-10-5-8(3-4-11(10)16-12)14-6-9-7-15-9/h3-5,9H,2,6-7H2,1H3
InChIKeyQTTVBJDNOFPCPS-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.17
Rot. Bonds4

About 2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole

2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole (PubChem CID 45095365) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole.

Molecular Properties

Compound Name2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole
PubChem CID45095365
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole
SMILESCCc1nc2cc(OCC3CO3)ccc2o1
InChIInChI=1S/C12H13NO3/c1-2-12-13-10-5-8(3-4-11(10)16-12)14-6-9-7-15-9/h3-5,9H,2,6-7H2,1H3
InChIKeyQTTVBJDNOFPCPS-UHFFFAOYSA-N
XLogP2.17
TPSA47.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole 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 2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole?
The IUPAC name of 2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole (CID 45095365) is 2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole.
What is the SMILES notation for 2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole?
The canonical SMILES for 2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole is CCc1nc2cc(OCC3CO3)ccc2o1.
What is the InChIKey of 2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole?
The InChIKey is QTTVBJDNOFPCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-12-13-10-5-8(3-4-11(10)16-12)14-6-9-7-15-9/h3-5,9H,2,6-7H2,1H3.
What are the key properties of 2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole?
2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole has a molecular weight of 219.24 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole is sourced from PubChem (CID 45095365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).