2,2,5-trimethyl-3H-1,3-benzoxazole

C10H13NO — CID 70405872

IUPAC2,2,5-trimethyl-3H-1,3-benzoxazole
SMILESCc1ccc2c(c1)NC(C)(C)O2
InChIInChI=1S/C10H13NO/c1-7-4-5-9-8(6-7)11-10(2,3)12-9/h4-6,11H,1-3H3
InChIKeyQWUYWDPDYRITGD-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.54
Rot. Bonds

About 2,2,5-trimethyl-3H-1,3-benzoxazole

2,2,5-trimethyl-3H-1,3-benzoxazole (PubChem CID 70405872) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2,2,5-trimethyl-3H-1,3-benzoxazole.

Molecular Properties

Compound Name2,2,5-trimethyl-3H-1,3-benzoxazole
PubChem CID70405872
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2,2,5-trimethyl-3H-1,3-benzoxazole
SMILESCc1ccc2c(c1)NC(C)(C)O2
InChIInChI=1S/C10H13NO/c1-7-4-5-9-8(6-7)11-10(2,3)12-9/h4-6,11H,1-3H3
InChIKeyQWUYWDPDYRITGD-UHFFFAOYSA-N
XLogP2.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-3H-1,3-benzoxazole?
The IUPAC name of 2,2,5-trimethyl-3H-1,3-benzoxazole (CID 70405872) is 2,2,5-trimethyl-3H-1,3-benzoxazole.
What is the SMILES notation for 2,2,5-trimethyl-3H-1,3-benzoxazole?
The canonical SMILES for 2,2,5-trimethyl-3H-1,3-benzoxazole is Cc1ccc2c(c1)NC(C)(C)O2.
What is the InChIKey of 2,2,5-trimethyl-3H-1,3-benzoxazole?
The InChIKey is QWUYWDPDYRITGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-7-4-5-9-8(6-7)11-10(2,3)12-9/h4-6,11H,1-3H3.
What are the key properties of 2,2,5-trimethyl-3H-1,3-benzoxazole?
2,2,5-trimethyl-3H-1,3-benzoxazole has a molecular weight of 163.22 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-3H-1,3-benzoxazole is sourced from PubChem (CID 70405872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).