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

C13H18BrN3O — CID 43228610

IUPAC5-bromo-6-(hexylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCCCNc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C13H18BrN3O/c1-2-3-4-5-6-15-10-8-12-11(7-9(10)14)16-13(18)17-12/h7-8,15H,2-6H2,1H3,(H2,16,17,18)
InChIKeyUZSMZJFQJZUOHA-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.61
Rot. Bonds6

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

5-bromo-6-(hexylamino)-1,3-dihydrobenzimidazol-2-one (PubChem CID 43228610) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 5-bromo-6-(hexylamino)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(hexylamino)-1,3-dihydrobenzimidazol-2-one
PubChem CID43228610
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name5-bromo-6-(hexylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCCCNc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C13H18BrN3O/c1-2-3-4-5-6-15-10-8-12-11(7-9(10)14)16-13(18)17-12/h7-8,15H,2-6H2,1H3,(H2,16,17,18)
InChIKeyUZSMZJFQJZUOHA-UHFFFAOYSA-N
XLogP3.61
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.61
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-(hexylamino)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(hexylamino)-1,3-dihydrobenzimidazol-2-one (CID 43228610) is 5-bromo-6-(hexylamino)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(hexylamino)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(hexylamino)-1,3-dihydrobenzimidazol-2-one is CCCCCCNc1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-(hexylamino)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is UZSMZJFQJZUOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-2-3-4-5-6-15-10-8-12-11(7-9(10)14)16-13(18)17-12/h7-8,15H,2-6H2,1H3,(H2,16,17,18).
What are the key properties of 5-bromo-6-(hexylamino)-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-(hexylamino)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 312.21 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(hexylamino)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 43228610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).