5-amino-6-bromobenzimidazol-2-one

C7H4BrN3O — CID 18970472

IUPAC5-amino-6-bromobenzimidazol-2-one
SMILESNc1cc2c(cc1Br)=NC(=O)N=2
InChIInChI=1S/C7H4BrN3O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,9H2
InChIKeyRZQAYVRZCXUGKI-UHFFFAOYSA-N
MW226.03 g/mol
LogP0.40
Rot. Bonds

About 5-amino-6-bromobenzimidazol-2-one

5-amino-6-bromobenzimidazol-2-one (PubChem CID 18970472) has the molecular formula C7H4BrN3O and a molecular weight of 226.03 g/mol. Its IUPAC name is 5-amino-6-bromobenzimidazol-2-one.

Molecular Properties

Compound Name5-amino-6-bromobenzimidazol-2-one
PubChem CID18970472
Molecular FormulaC7H4BrN3O
Molecular Weight226.03 g/mol
Exact Mass224.95
IUPAC Name5-amino-6-bromobenzimidazol-2-one
SMILESNc1cc2c(cc1Br)=NC(=O)N=2
InChIInChI=1S/C7H4BrN3O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,9H2
InChIKeyRZQAYVRZCXUGKI-UHFFFAOYSA-N
XLogP0.40
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.03
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-amino-6-bromobenzimidazol-2-one?
The IUPAC name of 5-amino-6-bromobenzimidazol-2-one (CID 18970472) is 5-amino-6-bromobenzimidazol-2-one.
What is the SMILES notation for 5-amino-6-bromobenzimidazol-2-one?
The canonical SMILES for 5-amino-6-bromobenzimidazol-2-one is Nc1cc2c(cc1Br)=NC(=O)N=2.
What is the InChIKey of 5-amino-6-bromobenzimidazol-2-one?
The InChIKey is RZQAYVRZCXUGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN3O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,9H2.
What are the key properties of 5-amino-6-bromobenzimidazol-2-one?
5-amino-6-bromobenzimidazol-2-one has a molecular weight of 226.03 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-bromobenzimidazol-2-one is sourced from PubChem (CID 18970472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).