5-bromo-6-(1-bromo-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one

C15H20Br2N2O — CID 63833514

IUPAC5-bromo-6-(1-bromo-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one
SMILESCC(CC(Br)c1cc2[nH]c(=O)[nH]c2cc1Br)C(C)(C)C
InChIInChI=1S/C15H20Br2N2O/c1-8(15(2,3)4)5-10(16)9-6-12-13(7-11(9)17)19-14(20)18-12/h6-8,10H,5H2,1-4H3,(H2,18,19,20)
InChIKeyXUTMOIWDAAOALW-UHFFFAOYSA-N
MW404.15 g/mol
LogP5.13
Rot. Bonds3

About 5-bromo-6-(1-bromo-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one

5-bromo-6-(1-bromo-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 63833514) has the molecular formula C15H20Br2N2O and a molecular weight of 404.15 g/mol. Its IUPAC name is 5-bromo-6-(1-bromo-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(1-bromo-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID63833514
Molecular FormulaC15H20Br2N2O
Molecular Weight404.15 g/mol
Exact Mass401.99
IUPAC Name5-bromo-6-(1-bromo-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one
SMILESCC(CC(Br)c1cc2[nH]c(=O)[nH]c2cc1Br)C(C)(C)C
InChIInChI=1S/C15H20Br2N2O/c1-8(15(2,3)4)5-10(16)9-6-12-13(7-11(9)17)19-14(20)18-12/h6-8,10H,5H2,1-4H3,(H2,18,19,20)
InChIKeyXUTMOIWDAAOALW-UHFFFAOYSA-N
XLogP5.13
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.15
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(1-bromo-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(1-bromo-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one (CID 63833514) is 5-bromo-6-(1-bromo-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(1-bromo-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(1-bromo-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one is CC(CC(Br)c1cc2[nH]c(=O)[nH]c2cc1Br)C(C)(C)C.
What is the InChIKey of 5-bromo-6-(1-bromo-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is XUTMOIWDAAOALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2N2O/c1-8(15(2,3)4)5-10(16)9-6-12-13(7-11(9)17)19-14(20)18-12/h6-8,10H,5H2,1-4H3,(H2,18,19,20).
What are the key properties of 5-bromo-6-(1-bromo-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-(1-bromo-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 404.15 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(1-bromo-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 63833514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).