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

C13H17BrN2O2 — CID 55068890

IUPAC5-bromo-6-(1-hydroxyhexyl)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCCC(O)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-2-3-4-5-12(17)8-6-10-11(7-9(8)14)16-13(18)15-10/h6-7,12,17H,2-5H2,1H3,(H2,15,16,18)
InChIKeyGTHWQYKXNGJGIU-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.23
Rot. Bonds5

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

5-bromo-6-(1-hydroxyhexyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 55068890) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 5-bromo-6-(1-hydroxyhexyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(1-hydroxyhexyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID55068890
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name5-bromo-6-(1-hydroxyhexyl)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCCC(O)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-2-3-4-5-12(17)8-6-10-11(7-9(8)14)16-13(18)15-10/h6-7,12,17H,2-5H2,1H3,(H2,15,16,18)
InChIKeyGTHWQYKXNGJGIU-UHFFFAOYSA-N
XLogP3.23
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-(1-bromohexyl)-1,3-dihydrobenzimidazol-2-one
CID 63447855
5-bromo-6-[(1S)-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one
CID 82758247
5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one
CID 62374571
5-bromo-6-(1-hydroxy-3-methylbutyl)-1,3-dihydrobenzimidazol-2-one
CID 62373578
5-chloro-6-(1-hydroxypentyl)-1,3-dihydrobenzimidazol-2-one
CID 82174523
5-bromo-6-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one
CID 63447948
5-(1-aminopropan-2-yl)-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 83903349
5-bromo-6-(heptylamino)-1,3-dihydrobenzimidazol-2-one
CID 43741354
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-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 62375404
methyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate
CID 62374233

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(1-hydroxyhexyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(1-hydroxyhexyl)-1,3-dihydrobenzimidazol-2-one (CID 55068890) is 5-bromo-6-(1-hydroxyhexyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(1-hydroxyhexyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(1-hydroxyhexyl)-1,3-dihydrobenzimidazol-2-one is CCCCCC(O)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-(1-hydroxyhexyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is GTHWQYKXNGJGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-2-3-4-5-12(17)8-6-10-11(7-9(8)14)16-13(18)15-10/h6-7,12,17H,2-5H2,1H3,(H2,15,16,18).
What are the key properties of 5-bromo-6-(1-hydroxyhexyl)-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-(1-hydroxyhexyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 313.20 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(1-hydroxyhexyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 55068890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).