1H-benzimidazole-4,5-dione

C7H4N2O2 — CID 18624211

IUPAC1H-benzimidazole-4,5-dione
SMILESO=C1C=Cc2[nH]cnc2C1=O
InChIInChI=1S/C7H4N2O2/c10-5-2-1-4-6(7(5)11)9-3-8-4/h1-3H,(H,8,9)
InChIKeyGKSHTLKPOFLVHM-UHFFFAOYSA-N
MW148.12 g/mol
LogP0.19
Rot. Bonds

About 1H-benzimidazole-4,5-dione

1H-benzimidazole-4,5-dione (PubChem CID 18624211) has the molecular formula C7H4N2O2 and a molecular weight of 148.12 g/mol. Its IUPAC name is 1H-benzimidazole-4,5-dione.

Molecular Properties

Compound Name1H-benzimidazole-4,5-dione
PubChem CID18624211
Molecular FormulaC7H4N2O2
Molecular Weight148.12 g/mol
Exact Mass148.03
IUPAC Name1H-benzimidazole-4,5-dione
SMILESO=C1C=Cc2[nH]cnc2C1=O
InChIInChI=1S/C7H4N2O2/c10-5-2-1-4-6(7(5)11)9-3-8-4/h1-3H,(H,8,9)
InChIKeyGKSHTLKPOFLVHM-UHFFFAOYSA-N
XLogP0.19
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.12
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole-4,5-dione?
The IUPAC name of 1H-benzimidazole-4,5-dione (CID 18624211) is 1H-benzimidazole-4,5-dione.
What is the SMILES notation for 1H-benzimidazole-4,5-dione?
The canonical SMILES for 1H-benzimidazole-4,5-dione is O=C1C=Cc2[nH]cnc2C1=O.
What is the InChIKey of 1H-benzimidazole-4,5-dione?
The InChIKey is GKSHTLKPOFLVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2/c10-5-2-1-4-6(7(5)11)9-3-8-4/h1-3H,(H,8,9).
What are the key properties of 1H-benzimidazole-4,5-dione?
1H-benzimidazole-4,5-dione has a molecular weight of 148.12 g/mol, XLogP of 0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole-4,5-dione is sourced from PubChem (CID 18624211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).