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

C12H16BrN3O — CID 55068744

IUPAC5-(1-amino-2-methylbutyl)-6-bromo-1,3-dihydrobenzimidazol-2-one
SMILESCCC(C)C(N)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H16BrN3O/c1-3-6(2)11(14)7-4-9-10(5-8(7)13)16-12(17)15-9/h4-6,11H,3,14H2,1-2H3,(H2,15,16,17)
InChIKeyUUWKMQGGEOCULQ-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.66
Rot. Bonds3

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

5-(1-amino-2-methylbutyl)-6-bromo-1,3-dihydrobenzimidazol-2-one (PubChem CID 55068744) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 5-(1-amino-2-methylbutyl)-6-bromo-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(1-amino-2-methylbutyl)-6-bromo-1,3-dihydrobenzimidazol-2-one
PubChem CID55068744
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name5-(1-amino-2-methylbutyl)-6-bromo-1,3-dihydrobenzimidazol-2-one
SMILESCCC(C)C(N)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H16BrN3O/c1-3-6(2)11(14)7-4-9-10(5-8(7)13)16-12(17)15-9/h4-6,11H,3,14H2,1-2H3,(H2,15,16,17)
InChIKeyUUWKMQGGEOCULQ-UHFFFAOYSA-N
XLogP2.66
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-2-methylbutyl)-6-bromo-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(1-amino-2-methylbutyl)-6-bromo-1,3-dihydrobenzimidazol-2-one (CID 55068744) is 5-(1-amino-2-methylbutyl)-6-bromo-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(1-amino-2-methylbutyl)-6-bromo-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(1-amino-2-methylbutyl)-6-bromo-1,3-dihydrobenzimidazol-2-one is CCC(C)C(N)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-(1-amino-2-methylbutyl)-6-bromo-1,3-dihydrobenzimidazol-2-one?
The InChIKey is UUWKMQGGEOCULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-3-6(2)11(14)7-4-9-10(5-8(7)13)16-12(17)15-9/h4-6,11H,3,14H2,1-2H3,(H2,15,16,17).
What are the key properties of 5-(1-amino-2-methylbutyl)-6-bromo-1,3-dihydrobenzimidazol-2-one?
5-(1-amino-2-methylbutyl)-6-bromo-1,3-dihydrobenzimidazol-2-one has a molecular weight of 298.18 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-2-methylbutyl)-6-bromo-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 55068744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).