3,4-dimethyl-2,1-benzoxazole

C9H9NO — CID 59539240

IUPAC3,4-dimethyl-2,1-benzoxazole
SMILESCc1cccc2noc(C)c12
InChIInChI=1S/C9H9NO/c1-6-4-3-5-8-9(6)7(2)11-10-8/h3-5H,1-2H3
InChIKeyAPFAVGLVJNQZSX-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.44
Rot. Bonds

About 3,4-dimethyl-2,1-benzoxazole

3,4-dimethyl-2,1-benzoxazole (PubChem CID 59539240) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 3,4-dimethyl-2,1-benzoxazole.

Molecular Properties

Compound Name3,4-dimethyl-2,1-benzoxazole
PubChem CID59539240
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name3,4-dimethyl-2,1-benzoxazole
SMILESCc1cccc2noc(C)c12
InChIInChI=1S/C9H9NO/c1-6-4-3-5-8-9(6)7(2)11-10-8/h3-5H,1-2H3
InChIKeyAPFAVGLVJNQZSX-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 3,4-dimethyl-2,1-benzoxazole?
The IUPAC name of 3,4-dimethyl-2,1-benzoxazole (CID 59539240) is 3,4-dimethyl-2,1-benzoxazole.
What is the SMILES notation for 3,4-dimethyl-2,1-benzoxazole?
The canonical SMILES for 3,4-dimethyl-2,1-benzoxazole is Cc1cccc2noc(C)c12.
What is the InChIKey of 3,4-dimethyl-2,1-benzoxazole?
The InChIKey is APFAVGLVJNQZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-6-4-3-5-8-9(6)7(2)11-10-8/h3-5H,1-2H3.
What are the key properties of 3,4-dimethyl-2,1-benzoxazole?
3,4-dimethyl-2,1-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 3,4-dimethyl-2,1-benzoxazole is sourced from PubChem (CID 59539240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).