5,6-dimethyl-1,2-benzoxazole

C9H9NO — CID 59539331

IUPAC5,6-dimethyl-1,2-benzoxazole
SMILESCc1cc2cnoc2cc1C
InChIInChI=1S/C9H9NO/c1-6-3-8-5-10-11-9(8)4-7(6)2/h3-5H,1-2H3
InChIKeyYABKXPCMCBHLPS-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.44
Rot. Bonds

About 5,6-dimethyl-1,2-benzoxazole

5,6-dimethyl-1,2-benzoxazole (PubChem CID 59539331) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 5,6-dimethyl-1,2-benzoxazole.

Molecular Properties

Compound Name5,6-dimethyl-1,2-benzoxazole
PubChem CID59539331
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name5,6-dimethyl-1,2-benzoxazole
SMILESCc1cc2cnoc2cc1C
InChIInChI=1S/C9H9NO/c1-6-3-8-5-10-11-9(8)4-7(6)2/h3-5H,1-2H3
InChIKeyYABKXPCMCBHLPS-UHFFFAOYSA-N
XLogP2.44
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1,2-benzoxazole?
The IUPAC name of 5,6-dimethyl-1,2-benzoxazole (CID 59539331) is 5,6-dimethyl-1,2-benzoxazole.
What is the SMILES notation for 5,6-dimethyl-1,2-benzoxazole?
The canonical SMILES for 5,6-dimethyl-1,2-benzoxazole is Cc1cc2cnoc2cc1C.
What is the InChIKey of 5,6-dimethyl-1,2-benzoxazole?
The InChIKey is YABKXPCMCBHLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-6-3-8-5-10-11-9(8)4-7(6)2/h3-5H,1-2H3.
What are the key properties of 5,6-dimethyl-1,2-benzoxazole?
5,6-dimethyl-1,2-benzoxazole has a molecular weight of 147.18 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1,2-benzoxazole is sourced from PubChem (CID 59539331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).