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

C15H20Br2N2O — CID 63447948

IUPAC5-bromo-6-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCC(CC)C(Br)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C15H20Br2N2O/c1-3-5-6-9(4-2)14(17)10-7-12-13(8-11(10)16)19-15(20)18-12/h7-9,14H,3-6H2,1-2H3,(H2,18,19,20)
InChIKeyQSLVSNOGYJRHBZ-UHFFFAOYSA-N
MW404.15 g/mol
LogP5.27
Rot. Bonds6

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

5-bromo-6-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 63447948) has the molecular formula C15H20Br2N2O and a molecular weight of 404.15 g/mol. Its IUPAC name is 5-bromo-6-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID63447948
Molecular FormulaC15H20Br2N2O
Molecular Weight404.15 g/mol
Exact Mass401.99
IUPAC Name5-bromo-6-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCC(CC)C(Br)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C15H20Br2N2O/c1-3-5-6-9(4-2)14(17)10-7-12-13(8-11(10)16)19-15(20)18-12/h7-9,14H,3-6H2,1-2H3,(H2,18,19,20)
InChIKeyQSLVSNOGYJRHBZ-UHFFFAOYSA-N
XLogP5.27
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.15
LogP ≤ 55.27
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-bromohexyl)-1,3-dihydrobenzimidazol-2-one
CID 63447855
5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one
CID 63442237
5-bromo-6-(1-hydroxyhexyl)-1,3-dihydrobenzimidazol-2-one
CID 55068890
5-bromo-6-[2-ethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one
CID 62373406
5-bromo-6-[(1S)-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one
CID 82758247
5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one
CID 43790093
5-bromo-6-(1-bromoethyl)-1,3-dihydrobenzimidazol-2-one
CID 62374918
5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one
CID 62374571
7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441375
5-(1-amino-2-methylbutyl)-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 55068744
5-bromo-6-[1-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 62375404
5-(1-aminopropan-2-yl)-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 83903349

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one (CID 63447948) is 5-bromo-6-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one is CCCCC(CC)C(Br)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is QSLVSNOGYJRHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2N2O/c1-3-5-6-9(4-2)14(17)10-7-12-13(8-11(10)16)19-15(20)18-12/h7-9,14H,3-6H2,1-2H3,(H2,18,19,20).
What are the key properties of 5-bromo-6-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 404.15 g/mol, XLogP of 5.27, 6 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-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 63447948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).