3-(2,6-dimethylphenyl)-1,2-benzoxazole

C15H13NO — CID 13127038

IUPAC3-(2,6-dimethylphenyl)-1,2-benzoxazole
SMILESCc1cccc(C)c1-c1noc2ccccc12
InChIInChI=1S/C15H13NO/c1-10-6-5-7-11(2)14(10)15-12-8-3-4-9-13(12)17-16-15/h3-9H,1-2H3
InChIKeyBQZDSCDXHRFDII-UHFFFAOYSA-N
MW223.27 g/mol
LogP4.11
Rot. Bonds1

About 3-(2,6-dimethylphenyl)-1,2-benzoxazole

3-(2,6-dimethylphenyl)-1,2-benzoxazole (PubChem CID 13127038) has the molecular formula C15H13NO and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1,2-benzoxazole.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1,2-benzoxazole
PubChem CID13127038
Molecular FormulaC15H13NO
Molecular Weight223.27 g/mol
Exact Mass223.10
IUPAC Name3-(2,6-dimethylphenyl)-1,2-benzoxazole
SMILESCc1cccc(C)c1-c1noc2ccccc12
InChIInChI=1S/C15H13NO/c1-10-6-5-7-11(2)14(10)15-12-8-3-4-9-13(12)17-16-15/h3-9H,1-2H3
InChIKeyBQZDSCDXHRFDII-UHFFFAOYSA-N
XLogP4.11
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1,2-benzoxazole?
The IUPAC name of 3-(2,6-dimethylphenyl)-1,2-benzoxazole (CID 13127038) is 3-(2,6-dimethylphenyl)-1,2-benzoxazole.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1,2-benzoxazole?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1,2-benzoxazole is Cc1cccc(C)c1-c1noc2ccccc12.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1,2-benzoxazole?
The InChIKey is BQZDSCDXHRFDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO/c1-10-6-5-7-11(2)14(10)15-12-8-3-4-9-13(12)17-16-15/h3-9H,1-2H3.
What are the key properties of 3-(2,6-dimethylphenyl)-1,2-benzoxazole?
3-(2,6-dimethylphenyl)-1,2-benzoxazole has a molecular weight of 223.27 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1,2-benzoxazole is sourced from PubChem (CID 13127038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).