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

C12H16BrN3O — CID 43741366

IUPAC5-bromo-6-(3-methylbutan-2-ylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)C(C)Nc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H16BrN3O/c1-6(2)7(3)14-9-5-11-10(4-8(9)13)15-12(17)16-11/h4-7,14H,1-3H3,(H2,15,16,17)
InChIKeyKJGZSYDIGOBYKM-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.08
Rot. Bonds3

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

5-bromo-6-(3-methylbutan-2-ylamino)-1,3-dihydrobenzimidazol-2-one (PubChem CID 43741366) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 5-bromo-6-(3-methylbutan-2-ylamino)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(3-methylbutan-2-ylamino)-1,3-dihydrobenzimidazol-2-one
PubChem CID43741366
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name5-bromo-6-(3-methylbutan-2-ylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)C(C)Nc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H16BrN3O/c1-6(2)7(3)14-9-5-11-10(4-8(9)13)15-12(17)16-11/h4-7,14H,1-3H3,(H2,15,16,17)
InChIKeyKJGZSYDIGOBYKM-UHFFFAOYSA-N
XLogP3.08
TPSA60.68 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 ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(3-methylbutan-2-ylamino)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(3-methylbutan-2-ylamino)-1,3-dihydrobenzimidazol-2-one (CID 43741366) is 5-bromo-6-(3-methylbutan-2-ylamino)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(3-methylbutan-2-ylamino)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(3-methylbutan-2-ylamino)-1,3-dihydrobenzimidazol-2-one is CC(C)C(C)Nc1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-(3-methylbutan-2-ylamino)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is KJGZSYDIGOBYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-6(2)7(3)14-9-5-11-10(4-8(9)13)15-12(17)16-11/h4-7,14H,1-3H3,(H2,15,16,17).
What are the key properties of 5-bromo-6-(3-methylbutan-2-ylamino)-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-(3-methylbutan-2-ylamino)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 298.18 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(3-methylbutan-2-ylamino)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 43741366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).