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

C13H17BrN2O — CID 114876107

IUPAC5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one
SMILESCCC(C)CC(Br)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H17BrN2O/c1-3-8(2)6-10(14)9-4-5-11-12(7-9)16-13(17)15-11/h4-5,7-8,10H,3,6H2,1-2H3,(H2,15,16,17)
InChIKeyAVKGKMRYWSELKO-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.73
Rot. Bonds4

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

5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 114876107) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID114876107
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one
SMILESCCC(C)CC(Br)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H17BrN2O/c1-3-8(2)6-10(14)9-4-5-11-12(7-9)16-13(17)15-11/h4-5,7-8,10H,3,6H2,1-2H3,(H2,15,16,17)
InChIKeyAVKGKMRYWSELKO-UHFFFAOYSA-N
XLogP3.73
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.73
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-[1-(pentan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43204325
5-(2-methylbutylamino)-1,3-dihydrobenzimidazol-2-one
CID 43201929
5-(1-amino-3-methylbutyl)-1,3-dihydrobenzimidazol-2-one
CID 43186846
5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
CID 61083756
5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one
CID 63442237
5-(1-hydroxypropan-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 117283003
5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one
CID 116859823
5-(1-amino-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one
CID 55260322
5-[3-methyl-1-(methylamino)butan-2-yl]-1,3-dihydrobenzimidazol-2-one
CID 116964358
5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one
CID 113422361
4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
CID 82118893
6-(1-bromo-3-methylpentyl)-3,4-dihydro-1H-quinolin-2-one
CID 114876110

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one (CID 114876107) is 5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one is CCC(C)CC(Br)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is AVKGKMRYWSELKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-3-8(2)6-10(14)9-4-5-11-12(7-9)16-13(17)15-11/h4-5,7-8,10H,3,6H2,1-2H3,(H2,15,16,17).
What are the key properties of 5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one?
5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 297.20 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 114876107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).