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

C16H22BrClN2O — CID 63447584

IUPAC5-bromo-6-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydrobenzimidazol-2-one
SMILESCC(CC(Cl)c1cc2[nH]c(=O)[nH]c2cc1Br)CC(C)(C)C
InChIInChI=1S/C16H22BrClN2O/c1-9(8-16(2,3)4)5-12(18)10-6-13-14(7-11(10)17)20-15(21)19-13/h6-7,9,12H,5,8H2,1-4H3,(H2,19,20,21)
InChIKeyBJKLUNDFRHHHKU-UHFFFAOYSA-N
MW373.72 g/mol
LogP5.36
Rot. Bonds4

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

5-bromo-6-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 63447584) has the molecular formula C16H22BrClN2O and a molecular weight of 373.72 g/mol. Its IUPAC name is 5-bromo-6-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID63447584
Molecular FormulaC16H22BrClN2O
Molecular Weight373.72 g/mol
Exact Mass372.06
IUPAC Name5-bromo-6-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydrobenzimidazol-2-one
SMILESCC(CC(Cl)c1cc2[nH]c(=O)[nH]c2cc1Br)CC(C)(C)C
InChIInChI=1S/C16H22BrClN2O/c1-9(8-16(2,3)4)5-12(18)10-6-13-14(7-11(10)17)20-15(21)19-13/h6-7,9,12H,5,8H2,1-4H3,(H2,19,20,21)
InChIKeyBJKLUNDFRHHHKU-UHFFFAOYSA-N
XLogP5.36
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.72
LogP ≤ 55.36
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-chloro-3,5,5-trimethylhexyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydrobenzimidazol-2-one (CID 63447584) is 5-bromo-6-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydrobenzimidazol-2-one is CC(CC(Cl)c1cc2[nH]c(=O)[nH]c2cc1Br)CC(C)(C)C.
What is the InChIKey of 5-bromo-6-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is BJKLUNDFRHHHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClN2O/c1-9(8-16(2,3)4)5-12(18)10-6-13-14(7-11(10)17)20-15(21)19-13/h6-7,9,12H,5,8H2,1-4H3,(H2,19,20,21).
What are the key properties of 5-bromo-6-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 373.72 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 63447584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).