5,6-diaminobenzimidazol-2-one

C7H6N4O — CID 21453712

IUPAC5,6-diaminobenzimidazol-2-one
SMILESNc1cc2c(cc1N)=NC(=O)N=2
InChIInChI=1S/C7H6N4O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,8-9H2
InChIKeyNECWXNDIPQKNCD-UHFFFAOYSA-N
MW162.15 g/mol
LogP-0.78
Rot. Bonds

About 5,6-diaminobenzimidazol-2-one

5,6-diaminobenzimidazol-2-one (PubChem CID 21453712) has the molecular formula C7H6N4O and a molecular weight of 162.15 g/mol. Its IUPAC name is 5,6-diaminobenzimidazol-2-one.

Molecular Properties

Compound Name5,6-diaminobenzimidazol-2-one
PubChem CID21453712
Molecular FormulaC7H6N4O
Molecular Weight162.15 g/mol
Exact Mass162.05
IUPAC Name5,6-diaminobenzimidazol-2-one
SMILESNc1cc2c(cc1N)=NC(=O)N=2
InChIInChI=1S/C7H6N4O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,8-9H2
InChIKeyNECWXNDIPQKNCD-UHFFFAOYSA-N
XLogP-0.78
TPSA93.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-diaminobenzimidazol-2-one?
The IUPAC name of 5,6-diaminobenzimidazol-2-one (CID 21453712) is 5,6-diaminobenzimidazol-2-one.
What is the SMILES notation for 5,6-diaminobenzimidazol-2-one?
The canonical SMILES for 5,6-diaminobenzimidazol-2-one is Nc1cc2c(cc1N)=NC(=O)N=2.
What is the InChIKey of 5,6-diaminobenzimidazol-2-one?
The InChIKey is NECWXNDIPQKNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,8-9H2.
What are the key properties of 5,6-diaminobenzimidazol-2-one?
5,6-diaminobenzimidazol-2-one has a molecular weight of 162.15 g/mol, XLogP of -0.78, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diaminobenzimidazol-2-one is sourced from PubChem (CID 21453712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).