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

C14H8Br3ClN2O — CID 107991847

IUPAC5-bromo-6-[bromo-(2-bromo-4-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Br)c3ccc(Cl)cc3Br)cc2[nH]1
InChIInChI=1S/C14H8Br3ClN2O/c15-9-3-6(18)1-2-7(9)13(17)8-4-11-12(5-10(8)16)20-14(21)19-11/h1-5,13H,(H2,19,20,21)
InChIKeyZDLVWRDFEVXCKE-UHFFFAOYSA-N
MW495.40 g/mol
LogP5.52
Rot. Bonds2

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

5-bromo-6-[bromo-(2-bromo-4-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 107991847) has the molecular formula C14H8Br3ClN2O and a molecular weight of 495.40 g/mol. Its IUPAC name is 5-bromo-6-[bromo-(2-bromo-4-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[bromo-(2-bromo-4-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID107991847
Molecular FormulaC14H8Br3ClN2O
Molecular Weight495.40 g/mol
Exact Mass491.79
IUPAC Name5-bromo-6-[bromo-(2-bromo-4-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Br)c3ccc(Cl)cc3Br)cc2[nH]1
InChIInChI=1S/C14H8Br3ClN2O/c15-9-3-6(18)1-2-7(9)13(17)8-4-11-12(5-10(8)16)20-14(21)19-11/h1-5,13H,(H2,19,20,21)
InChIKeyZDLVWRDFEVXCKE-UHFFFAOYSA-N
XLogP5.52
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 55.52
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-(2,6-dichlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 63447679
5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 63447411
5-bromo-6-[bromo-(2,5-dimethylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 63447590
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-(1-bromoethyl)-1,3-dihydrobenzimidazol-2-one
CID 62374918
5-bromo-6-[chloro-(3,4-difluorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62373585
6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107991736
3-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,5-dichlorothiophene
CID 107991757
5-bromo-6-[(3-bromo-5-chlorophenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
CID 107955619
5-bromo-6-[chloro-(3-chloro-5-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 81316473
5-bromo-6-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
CID 63447759

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[bromo-(2-bromo-4-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[bromo-(2-bromo-4-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one (CID 107991847) is 5-bromo-6-[bromo-(2-bromo-4-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[bromo-(2-bromo-4-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[bromo-(2-bromo-4-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Br)c(C(Br)c3ccc(Cl)cc3Br)cc2[nH]1.
What is the InChIKey of 5-bromo-6-[bromo-(2-bromo-4-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ZDLVWRDFEVXCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br3ClN2O/c15-9-3-6(18)1-2-7(9)13(17)8-4-11-12(5-10(8)16)20-14(21)19-11/h1-5,13H,(H2,19,20,21).
What are the key properties of 5-bromo-6-[bromo-(2-bromo-4-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[bromo-(2-bromo-4-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 495.40 g/mol, XLogP of 5.52, 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-(2-bromo-4-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 107991847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).