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

C13H17BrN2O2 — CID 62374571

IUPAC5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one
SMILESCCCC(C)C(O)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-3-4-7(2)12(17)8-5-10-11(6-9(8)14)16-13(18)15-10/h5-7,12,17H,3-4H2,1-2H3,(H2,15,16,18)
InChIKeyRFSSYVYEXISAKE-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.09
Rot. Bonds4

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

5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 62374571) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID62374571
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one
SMILESCCCC(C)C(O)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-3-4-7(2)12(17)8-5-10-11(6-9(8)14)16-13(18)15-10/h5-7,12,17H,3-4H2,1-2H3,(H2,15,16,18)
InChIKeyRFSSYVYEXISAKE-UHFFFAOYSA-N
XLogP3.09
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-Bromo-1,3-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)benzimidazol-2-one
CID 55063357
5-[(2-Bromo-4-fluorophenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
CID 61086958
5-[(5-Bromo-2-fluorophenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
CID 61087692
5-[(4-Bromo-2-fluorophenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
CID 61087694
5-[(3-Bromo-5-fluorophenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
CID 61088636
5-[(2-Bromo-5-fluorophenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
CID 61088823
5-[(4-Bromo-3-fluorophenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
CID 61702830
5-Bromo-1,3-dimethyl-6-(3,3,3-trifluoro-1-hydroxypropyl)benzimidazol-2-one
CID 62352040
5-Bromo-6-[(3-fluorophenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
CID 62373413
5-Bromo-6-[2-(4-fluorophenyl)-1-hydroxyethyl]-1,3-dihydrobenzimidazol-2-one
CID 62373414
5-Bromo-6-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
CID 62373415
5-Bromo-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydrobenzimidazol-2-one
CID 62373738

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one (CID 62374571) is 5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one is CCCC(C)C(O)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is RFSSYVYEXISAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-3-4-7(2)12(17)8-5-10-11(6-9(8)14)16-13(18)15-10/h5-7,12,17H,3-4H2,1-2H3,(H2,15,16,18).
What are the key properties of 5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 313.20 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 62374571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).