3-hydroxy-6-methoxy-1,3-benzoxazol-2-one

C8H7NO4 — CID 71501239

IUPAC3-hydroxy-6-methoxy-1,3-benzoxazol-2-one
SMILESCOc1ccc2c(c1)oc(=O)n2O
InChIInChI=1S/C8H7NO4/c1-12-5-2-3-6-7(4-5)13-8(10)9(6)11/h2-4,11H,1H3
InChIKeyFVIRQAIBLUSWMQ-UHFFFAOYSA-N
MW181.15 g/mol
LogP0.84
Rot. Bonds1

About 3-hydroxy-6-methoxy-1,3-benzoxazol-2-one

3-hydroxy-6-methoxy-1,3-benzoxazol-2-one (PubChem CID 71501239) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 3-hydroxy-6-methoxy-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-hydroxy-6-methoxy-1,3-benzoxazol-2-one
PubChem CID71501239
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name3-hydroxy-6-methoxy-1,3-benzoxazol-2-one
SMILESCOc1ccc2c(c1)oc(=O)n2O
InChIInChI=1S/C8H7NO4/c1-12-5-2-3-6-7(4-5)13-8(10)9(6)11/h2-4,11H,1H3
InChIKeyFVIRQAIBLUSWMQ-UHFFFAOYSA-N
XLogP0.84
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methoxy-1,3-benzoxazol-2-one?
The IUPAC name of 3-hydroxy-6-methoxy-1,3-benzoxazol-2-one (CID 71501239) is 3-hydroxy-6-methoxy-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-hydroxy-6-methoxy-1,3-benzoxazol-2-one?
The canonical SMILES for 3-hydroxy-6-methoxy-1,3-benzoxazol-2-one is COc1ccc2c(c1)oc(=O)n2O.
What is the InChIKey of 3-hydroxy-6-methoxy-1,3-benzoxazol-2-one?
The InChIKey is FVIRQAIBLUSWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-12-5-2-3-6-7(4-5)13-8(10)9(6)11/h2-4,11H,1H3.
What are the key properties of 3-hydroxy-6-methoxy-1,3-benzoxazol-2-one?
3-hydroxy-6-methoxy-1,3-benzoxazol-2-one has a molecular weight of 181.15 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methoxy-1,3-benzoxazol-2-one is sourced from PubChem (CID 71501239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).