3,4-dihydroxy-1H-benzimidazol-2-one

C7H6N2O3 — CID 67897808

IUPAC3,4-dihydroxy-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cccc(O)c2n1O
InChIInChI=1S/C7H6N2O3/c10-5-3-1-2-4-6(5)9(12)7(11)8-4/h1-3,10,12H,(H,8,11)
InChIKeyTWHCHZWOODUHGO-UHFFFAOYSA-N
MW166.14 g/mol
LogP0.27
Rot. Bonds

About 3,4-dihydroxy-1H-benzimidazol-2-one

3,4-dihydroxy-1H-benzimidazol-2-one (PubChem CID 67897808) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is 3,4-dihydroxy-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-1H-benzimidazol-2-one
PubChem CID67897808
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Name3,4-dihydroxy-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cccc(O)c2n1O
InChIInChI=1S/C7H6N2O3/c10-5-3-1-2-4-6(5)9(12)7(11)8-4/h1-3,10,12H,(H,8,11)
InChIKeyTWHCHZWOODUHGO-UHFFFAOYSA-N
XLogP0.27
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 50.27
H-Bond Donors ≤ 53
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 3,4-dihydroxy-1H-benzimidazol-2-one?
The IUPAC name of 3,4-dihydroxy-1H-benzimidazol-2-one (CID 67897808) is 3,4-dihydroxy-1H-benzimidazol-2-one.
What is the SMILES notation for 3,4-dihydroxy-1H-benzimidazol-2-one?
The canonical SMILES for 3,4-dihydroxy-1H-benzimidazol-2-one is O=c1[nH]c2cccc(O)c2n1O.
What is the InChIKey of 3,4-dihydroxy-1H-benzimidazol-2-one?
The InChIKey is TWHCHZWOODUHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3/c10-5-3-1-2-4-6(5)9(12)7(11)8-4/h1-3,10,12H,(H,8,11).
What are the key properties of 3,4-dihydroxy-1H-benzimidazol-2-one?
3,4-dihydroxy-1H-benzimidazol-2-one has a molecular weight of 166.14 g/mol, XLogP of 0.27, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-1H-benzimidazol-2-one is sourced from PubChem (CID 67897808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).