3,6-dimethoxy-1,3-benzoxazol-2-one

C9H9NO4 — CID 71501238

IUPAC3,6-dimethoxy-1,3-benzoxazol-2-one
SMILESCOc1ccc2c(c1)oc(=O)n2OC
InChIInChI=1S/C9H9NO4/c1-12-6-3-4-7-8(5-6)14-9(11)10(7)13-2/h3-5H,1-2H3
InChIKeyJQZHTEBMHYGSFU-UHFFFAOYSA-N
MW195.17 g/mol
LogP0.66
Rot. Bonds2

About 3,6-dimethoxy-1,3-benzoxazol-2-one

3,6-dimethoxy-1,3-benzoxazol-2-one (PubChem CID 71501238) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 3,6-dimethoxy-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3,6-dimethoxy-1,3-benzoxazol-2-one
PubChem CID71501238
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name3,6-dimethoxy-1,3-benzoxazol-2-one
SMILESCOc1ccc2c(c1)oc(=O)n2OC
InChIInChI=1S/C9H9NO4/c1-12-6-3-4-7-8(5-6)14-9(11)10(7)13-2/h3-5H,1-2H3
InChIKeyJQZHTEBMHYGSFU-UHFFFAOYSA-N
XLogP0.66
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethoxy-1,3-benzoxazol-2-one?
The IUPAC name of 3,6-dimethoxy-1,3-benzoxazol-2-one (CID 71501238) is 3,6-dimethoxy-1,3-benzoxazol-2-one.
What is the SMILES notation for 3,6-dimethoxy-1,3-benzoxazol-2-one?
The canonical SMILES for 3,6-dimethoxy-1,3-benzoxazol-2-one is COc1ccc2c(c1)oc(=O)n2OC.
What is the InChIKey of 3,6-dimethoxy-1,3-benzoxazol-2-one?
The InChIKey is JQZHTEBMHYGSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-12-6-3-4-7-8(5-6)14-9(11)10(7)13-2/h3-5H,1-2H3.
What are the key properties of 3,6-dimethoxy-1,3-benzoxazol-2-one?
3,6-dimethoxy-1,3-benzoxazol-2-one has a molecular weight of 195.17 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethoxy-1,3-benzoxazol-2-one is sourced from PubChem (CID 71501238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).