6,6-dimethyl-5H-1,3-benzoxazole

C9H11NO — CID 118907005

IUPAC6,6-dimethyl-5H-1,3-benzoxazole
SMILESCC1(C)C=c2ocnc2=CC1
InChIInChI=1S/C9H11NO/c1-9(2)4-3-7-8(5-9)11-6-10-7/h3,5-6H,4H2,1-2H3
InChIKeyLCSUOLHSRKCEBQ-UHFFFAOYSA-N
MW149.19 g/mol
LogP0.67
Rot. Bonds

About 6,6-dimethyl-5H-1,3-benzoxazole

6,6-dimethyl-5H-1,3-benzoxazole (PubChem CID 118907005) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 6,6-dimethyl-5H-1,3-benzoxazole.

Molecular Properties

Compound Name6,6-dimethyl-5H-1,3-benzoxazole
PubChem CID118907005
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name6,6-dimethyl-5H-1,3-benzoxazole
SMILESCC1(C)C=c2ocnc2=CC1
InChIInChI=1S/C9H11NO/c1-9(2)4-3-7-8(5-9)11-6-10-7/h3,5-6H,4H2,1-2H3
InChIKeyLCSUOLHSRKCEBQ-UHFFFAOYSA-N
XLogP0.67
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5H-1,3-benzoxazole?
The IUPAC name of 6,6-dimethyl-5H-1,3-benzoxazole (CID 118907005) is 6,6-dimethyl-5H-1,3-benzoxazole.
What is the SMILES notation for 6,6-dimethyl-5H-1,3-benzoxazole?
The canonical SMILES for 6,6-dimethyl-5H-1,3-benzoxazole is CC1(C)C=c2ocnc2=CC1.
What is the InChIKey of 6,6-dimethyl-5H-1,3-benzoxazole?
The InChIKey is LCSUOLHSRKCEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-9(2)4-3-7-8(5-9)11-6-10-7/h3,5-6H,4H2,1-2H3.
What are the key properties of 6,6-dimethyl-5H-1,3-benzoxazole?
6,6-dimethyl-5H-1,3-benzoxazole has a molecular weight of 149.19 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5H-1,3-benzoxazole is sourced from PubChem (CID 118907005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).