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

C12H16BrN3O — CID 43228608

IUPAC5-bromo-6-(pentylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCCNc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H16BrN3O/c1-2-3-4-5-14-9-7-11-10(6-8(9)13)15-12(17)16-11/h6-7,14H,2-5H2,1H3,(H2,15,16,17)
InChIKeyRDWUHPSSKCUGGR-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.22
Rot. Bonds5

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

5-bromo-6-(pentylamino)-1,3-dihydrobenzimidazol-2-one (PubChem CID 43228608) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 5-bromo-6-(pentylamino)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(pentylamino)-1,3-dihydrobenzimidazol-2-one
PubChem CID43228608
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name5-bromo-6-(pentylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCCNc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H16BrN3O/c1-2-3-4-5-14-9-7-11-10(6-8(9)13)15-12(17)16-11/h6-7,14H,2-5H2,1H3,(H2,15,16,17)
InChIKeyRDWUHPSSKCUGGR-UHFFFAOYSA-N
XLogP3.22
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.22
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-(pentylamino)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(pentylamino)-1,3-dihydrobenzimidazol-2-one (CID 43228608) is 5-bromo-6-(pentylamino)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(pentylamino)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(pentylamino)-1,3-dihydrobenzimidazol-2-one is CCCCCNc1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-(pentylamino)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is RDWUHPSSKCUGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-2-3-4-5-14-9-7-11-10(6-8(9)13)15-12(17)16-11/h6-7,14H,2-5H2,1H3,(H2,15,16,17).
What are the key properties of 5-bromo-6-(pentylamino)-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-(pentylamino)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 298.18 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(pentylamino)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 43228608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).