5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one

C14H9Br3N2O — CID 63447411

IUPAC5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Br)c3ccc(Br)cc3)cc2[nH]1
InChIInChI=1S/C14H9Br3N2O/c15-8-3-1-7(2-4-8)13(17)9-5-11-12(6-10(9)16)19-14(20)18-11/h1-6,13H,(H2,18,19,20)
InChIKeyOOERANMYQWAQDE-UHFFFAOYSA-N
MW460.95 g/mol
LogP4.87
Rot. Bonds2

About 5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one

5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 63447411) has the molecular formula C14H9Br3N2O and a molecular weight of 460.95 g/mol. Its IUPAC name is 5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID63447411
Molecular FormulaC14H9Br3N2O
Molecular Weight460.95 g/mol
Exact Mass457.83
IUPAC Name5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Br)c3ccc(Br)cc3)cc2[nH]1
InChIInChI=1S/C14H9Br3N2O/c15-8-3-1-7(2-4-8)13(17)9-5-11-12(6-10(9)16)19-14(20)18-11/h1-6,13H,(H2,18,19,20)
InChIKeyOOERANMYQWAQDE-UHFFFAOYSA-N
XLogP4.87
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.95
LogP ≤ 54.87
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-[bromo(furan-3-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62374415
5-bromo-6-[bromo-(3-chloro-4-iodophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 103211087
5-bromo-6-[bromo-(2-bromo-4-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 107991847
5-bromo-6-(1-bromoethyl)-1,3-dihydrobenzimidazol-2-one
CID 62374918
5-bromo-6-[bromo-(2,6-dichlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 63447679
5-bromo-6-[bromo-(2,5-dimethylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 63447590
5-[amino-(3-bromophenyl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 62374224
5-[bromo-(4-bromo-2-fluorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61097913
2,4-dibromo-1-[bromo-(4-bromophenyl)methyl]benzene
CID 107957822
5-[amino-(4-fluorophenyl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 62375735
5-bromo-6-[chloro-(3,4-difluorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62373585
5-[amino-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 43186832

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one (CID 63447411) is 5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Br)c(C(Br)c3ccc(Br)cc3)cc2[nH]1.
What is the InChIKey of 5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is OOERANMYQWAQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br3N2O/c15-8-3-1-7(2-4-8)13(17)9-5-11-12(6-10(9)16)19-14(20)18-11/h1-6,13H,(H2,18,19,20).
What are the key properties of 5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 460.95 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 63447411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).