3-hydroxy-7-methoxy-1H-benzimidazol-2-one

C8H8N2O3 — CID 71456593

IUPAC3-hydroxy-7-methoxy-1H-benzimidazol-2-one
SMILESCOc1cccc2c1[nH]c(=O)n2O
InChIInChI=1S/C8H8N2O3/c1-13-6-4-2-3-5-7(6)9-8(11)10(5)12/h2-4,12H,1H3,(H,9,11)
InChIKeyHWINKOAWQWLCBL-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.58
Rot. Bonds1

About 3-hydroxy-7-methoxy-1H-benzimidazol-2-one

3-hydroxy-7-methoxy-1H-benzimidazol-2-one (PubChem CID 71456593) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 3-hydroxy-7-methoxy-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-hydroxy-7-methoxy-1H-benzimidazol-2-one
PubChem CID71456593
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name3-hydroxy-7-methoxy-1H-benzimidazol-2-one
SMILESCOc1cccc2c1[nH]c(=O)n2O
InChIInChI=1S/C8H8N2O3/c1-13-6-4-2-3-5-7(6)9-8(11)10(5)12/h2-4,12H,1H3,(H,9,11)
InChIKeyHWINKOAWQWLCBL-UHFFFAOYSA-N
XLogP0.58
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-7-methoxy-1H-benzimidazol-2-one?
The IUPAC name of 3-hydroxy-7-methoxy-1H-benzimidazol-2-one (CID 71456593) is 3-hydroxy-7-methoxy-1H-benzimidazol-2-one.
What is the SMILES notation for 3-hydroxy-7-methoxy-1H-benzimidazol-2-one?
The canonical SMILES for 3-hydroxy-7-methoxy-1H-benzimidazol-2-one is COc1cccc2c1[nH]c(=O)n2O.
What is the InChIKey of 3-hydroxy-7-methoxy-1H-benzimidazol-2-one?
The InChIKey is HWINKOAWQWLCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-13-6-4-2-3-5-7(6)9-8(11)10(5)12/h2-4,12H,1H3,(H,9,11).
What are the key properties of 3-hydroxy-7-methoxy-1H-benzimidazol-2-one?
3-hydroxy-7-methoxy-1H-benzimidazol-2-one has a molecular weight of 180.16 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-methoxy-1H-benzimidazol-2-one is sourced from PubChem (CID 71456593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).