5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one

C15H21BrN2O — CID 63442237

IUPAC5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCC(CC)C(Br)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H21BrN2O/c1-3-5-6-10(4-2)14(16)11-7-8-12-13(9-11)18-15(19)17-12/h7-10,14H,3-6H2,1-2H3,(H2,17,18,19)
InChIKeyCZFQILQQCZFONG-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.51
Rot. Bonds6

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

5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 63442237) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID63442237
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCC(CC)C(Br)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H21BrN2O/c1-3-5-6-10(4-2)14(16)11-7-8-12-13(9-11)18-15(19)17-12/h7-10,14H,3-6H2,1-2H3,(H2,17,18,19)
InChIKeyCZFQILQQCZFONG-UHFFFAOYSA-N
XLogP4.51
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one
CID 63447948
5-[1-(propylamino)pentyl]-1,3-dihydrobenzimidazol-2-one
CID 43496018
5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one
CID 80500092
5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one
CID 114876107
5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one
CID 113422361
5-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-dihydrobenzimidazol-2-one
CID 103310702
5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one
CID 116859823
5-[1-(pentan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43204325
6-(1-hydroxyoctyl)-1,4-dihydroquinoxaline-2,3-dione
CID 61089199
5-(1-amino-3-methylbutyl)-1,3-dihydrobenzimidazol-2-one
CID 43186846
5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
CID 61083756
5-(1-hydroxy-2-sulfanylethyl)-1,3-dihydrobenzimidazol-2-one
CID 116830041

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one (CID 63442237) is 5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one is CCCCC(CC)C(Br)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is CZFQILQQCZFONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-3-5-6-10(4-2)14(16)11-7-8-12-13(9-11)18-15(19)17-12/h7-10,14H,3-6H2,1-2H3,(H2,17,18,19).
What are the key properties of 5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one?
5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 325.25 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 63442237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).