5-amino-6-bromo-1,3-dimethylbenzimidazol-2-one

C9H10BrN3O — CID 4771086

IUPAC5-amino-6-bromo-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(Br)c(N)cc21
InChIInChI=1S/C9H10BrN3O/c1-12-7-3-5(10)6(11)4-8(7)13(2)9(12)14/h3-4H,11H2,1-2H3
InChIKeySXPRALARBJCCIH-UHFFFAOYSA-N
MW256.10 g/mol
LogP1.22
Rot. Bonds

About 5-amino-6-bromo-1,3-dimethylbenzimidazol-2-one

5-amino-6-bromo-1,3-dimethylbenzimidazol-2-one (PubChem CID 4771086) has the molecular formula C9H10BrN3O and a molecular weight of 256.10 g/mol. Its IUPAC name is 5-amino-6-bromo-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-amino-6-bromo-1,3-dimethylbenzimidazol-2-one
PubChem CID4771086
Molecular FormulaC9H10BrN3O
Molecular Weight256.10 g/mol
Exact Mass255.00
IUPAC Name5-amino-6-bromo-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(Br)c(N)cc21
InChIInChI=1S/C9H10BrN3O/c1-12-7-3-5(10)6(11)4-8(7)13(2)9(12)14/h3-4H,11H2,1-2H3
InChIKeySXPRALARBJCCIH-UHFFFAOYSA-N
XLogP1.22
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-amino-6-bromo-1,3-dimethylbenzimidazol-2-one (CID 4771086) is 5-amino-6-bromo-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-amino-6-bromo-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-amino-6-bromo-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(Br)c(N)cc21.
What is the InChIKey of 5-amino-6-bromo-1,3-dimethylbenzimidazol-2-one?
The InChIKey is SXPRALARBJCCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O/c1-12-7-3-5(10)6(11)4-8(7)13(2)9(12)14/h3-4H,11H2,1-2H3.
What are the key properties of 5-amino-6-bromo-1,3-dimethylbenzimidazol-2-one?
5-amino-6-bromo-1,3-dimethylbenzimidazol-2-one has a molecular weight of 256.10 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-bromo-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 4771086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).