5,6-dimethoxy-3H-1,3-benzoxazol-2-one

C9H9NO4 — CID 5320491

IUPAC5,6-dimethoxy-3H-1,3-benzoxazol-2-one
SMILESCOc1cc2[nH]c(=O)oc2cc1OC
InChIInChI=1S/C9H9NO4/c1-12-7-3-5-6(4-8(7)13-2)14-9(11)10-5/h3-4H,1-2H3,(H,10,11)
InChIKeyGSVPAQDMBSXJEG-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.14
Rot. Bonds2

About 5,6-dimethoxy-3H-1,3-benzoxazol-2-one

5,6-dimethoxy-3H-1,3-benzoxazol-2-one (PubChem CID 5320491) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 5,6-dimethoxy-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5,6-dimethoxy-3H-1,3-benzoxazol-2-one
PubChem CID5320491
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name5,6-dimethoxy-3H-1,3-benzoxazol-2-one
SMILESCOc1cc2[nH]c(=O)oc2cc1OC
InChIInChI=1S/C9H9NO4/c1-12-7-3-5-6(4-8(7)13-2)14-9(11)10-5/h3-4H,1-2H3,(H,10,11)
InChIKeyGSVPAQDMBSXJEG-UHFFFAOYSA-N
XLogP1.14
TPSA64.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5,6-dimethoxy-3H-1,3-benzoxazol-2-one (CID 5320491) is 5,6-dimethoxy-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5,6-dimethoxy-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5,6-dimethoxy-3H-1,3-benzoxazol-2-one is COc1cc2[nH]c(=O)oc2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3H-1,3-benzoxazol-2-one?
The InChIKey is GSVPAQDMBSXJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-12-7-3-5-6(4-8(7)13-2)14-9(11)10-5/h3-4H,1-2H3,(H,10,11).
What are the key properties of 5,6-dimethoxy-3H-1,3-benzoxazol-2-one?
5,6-dimethoxy-3H-1,3-benzoxazol-2-one has a molecular weight of 195.17 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 5320491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).