2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole

C11H11NO3 — CID 86209722

IUPAC2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole
SMILESCc1nc2c(OCC3CO3)cccc2o1
InChIInChI=1S/C11H11NO3/c1-7-12-11-9(14-6-8-5-13-8)3-2-4-10(11)15-7/h2-4,8H,5-6H2,1H3
InChIKeyFTJIUEQIEHXVKE-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.91
Rot. Bonds3

About 2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole

2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole (PubChem CID 86209722) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole.

Molecular Properties

Compound Name2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole
PubChem CID86209722
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole
SMILESCc1nc2c(OCC3CO3)cccc2o1
InChIInChI=1S/C11H11NO3/c1-7-12-11-9(14-6-8-5-13-8)3-2-4-10(11)15-7/h2-4,8H,5-6H2,1H3
InChIKeyFTJIUEQIEHXVKE-UHFFFAOYSA-N
XLogP1.91
TPSA47.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole?
The IUPAC name of 2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole (CID 86209722) is 2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole.
What is the SMILES notation for 2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole?
The canonical SMILES for 2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole is Cc1nc2c(OCC3CO3)cccc2o1.
What is the InChIKey of 2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole?
The InChIKey is FTJIUEQIEHXVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7-12-11-9(14-6-8-5-13-8)3-2-4-10(11)15-7/h2-4,8H,5-6H2,1H3.
What are the key properties of 2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole?
2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole has a molecular weight of 205.21 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole is sourced from PubChem (CID 86209722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).