3,6,7-trimethyl-1,3-benzoxazol-2-one

C10H11NO2 — CID 82229713

IUPAC3,6,7-trimethyl-1,3-benzoxazol-2-one
SMILESCc1ccc2c(oc(=O)n2C)c1C
InChIInChI=1S/C10H11NO2/c1-6-4-5-8-9(7(6)2)13-10(12)11(8)3/h4-5H,1-3H3
InChIKeyPGWKPCYMIURWSG-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.75
Rot. Bonds

About 3,6,7-trimethyl-1,3-benzoxazol-2-one

3,6,7-trimethyl-1,3-benzoxazol-2-one (PubChem CID 82229713) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3,6,7-trimethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3,6,7-trimethyl-1,3-benzoxazol-2-one
PubChem CID82229713
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3,6,7-trimethyl-1,3-benzoxazol-2-one
SMILESCc1ccc2c(oc(=O)n2C)c1C
InChIInChI=1S/C10H11NO2/c1-6-4-5-8-9(7(6)2)13-10(12)11(8)3/h4-5H,1-3H3
InChIKeyPGWKPCYMIURWSG-UHFFFAOYSA-N
XLogP1.75
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6,7-trimethyl-1,3-benzoxazol-2-one?
The IUPAC name of 3,6,7-trimethyl-1,3-benzoxazol-2-one (CID 82229713) is 3,6,7-trimethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3,6,7-trimethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3,6,7-trimethyl-1,3-benzoxazol-2-one is Cc1ccc2c(oc(=O)n2C)c1C.
What is the InChIKey of 3,6,7-trimethyl-1,3-benzoxazol-2-one?
The InChIKey is PGWKPCYMIURWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-6-4-5-8-9(7(6)2)13-10(12)11(8)3/h4-5H,1-3H3.
What are the key properties of 3,6,7-trimethyl-1,3-benzoxazol-2-one?
3,6,7-trimethyl-1,3-benzoxazol-2-one has a molecular weight of 177.20 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trimethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 82229713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).