5-bromo-6-(butylamino)-1,3-dihydrobenzimidazol-2-one

C11H14BrN3O — CID 43228607

IUPAC5-bromo-6-(butylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCNc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C11H14BrN3O/c1-2-3-4-13-8-6-10-9(5-7(8)12)14-11(16)15-10/h5-6,13H,2-4H2,1H3,(H2,14,15,16)
InChIKeyQNPZLZRUHHLCBV-UHFFFAOYSA-N
MW284.16 g/mol
LogP2.83
Rot. Bonds4

About 5-bromo-6-(butylamino)-1,3-dihydrobenzimidazol-2-one

5-bromo-6-(butylamino)-1,3-dihydrobenzimidazol-2-one (PubChem CID 43228607) has the molecular formula C11H14BrN3O and a molecular weight of 284.16 g/mol. Its IUPAC name is 5-bromo-6-(butylamino)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(butylamino)-1,3-dihydrobenzimidazol-2-one
PubChem CID43228607
Molecular FormulaC11H14BrN3O
Molecular Weight284.16 g/mol
Exact Mass283.03
IUPAC Name5-bromo-6-(butylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCNc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C11H14BrN3O/c1-2-3-4-13-8-6-10-9(5-7(8)12)14-11(16)15-10/h5-6,13H,2-4H2,1H3,(H2,14,15,16)
InChIKeyQNPZLZRUHHLCBV-UHFFFAOYSA-N
XLogP2.83
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(butylamino)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(butylamino)-1,3-dihydrobenzimidazol-2-one (CID 43228607) is 5-bromo-6-(butylamino)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(butylamino)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(butylamino)-1,3-dihydrobenzimidazol-2-one is CCCCNc1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-(butylamino)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is QNPZLZRUHHLCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O/c1-2-3-4-13-8-6-10-9(5-7(8)12)14-11(16)15-10/h5-6,13H,2-4H2,1H3,(H2,14,15,16).
What are the key properties of 5-bromo-6-(butylamino)-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-(butylamino)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 284.16 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(butylamino)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 43228607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).