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

C14H8Br2ClIN2O — CID 103211087

IUPAC5-bromo-6-[bromo-(3-chloro-4-iodophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Br)c3ccc(I)c(Cl)c3)cc2[nH]1
InChIInChI=1S/C14H8Br2ClIN2O/c15-8-5-12-11(19-14(21)20-12)4-7(8)13(16)6-1-2-10(18)9(17)3-6/h1-5,13H,(H2,19,20,21)
InChIKeyOXYQTQYWJDQCPH-UHFFFAOYSA-N
MW542.40 g/mol
LogP5.36
Rot. Bonds2

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

5-bromo-6-[bromo-(3-chloro-4-iodophenyl)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 103211087) has the molecular formula C14H8Br2ClIN2O and a molecular weight of 542.40 g/mol. Its IUPAC name is 5-bromo-6-[bromo-(3-chloro-4-iodophenyl)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[bromo-(3-chloro-4-iodophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID103211087
Molecular FormulaC14H8Br2ClIN2O
Molecular Weight542.40 g/mol
Exact Mass539.77
IUPAC Name5-bromo-6-[bromo-(3-chloro-4-iodophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Br)c3ccc(I)c(Cl)c3)cc2[nH]1
InChIInChI=1S/C14H8Br2ClIN2O/c15-8-5-12-11(19-14(21)20-12)4-7(8)13(16)6-1-2-10(18)9(17)3-6/h1-5,13H,(H2,19,20,21)
InChIKeyOXYQTQYWJDQCPH-UHFFFAOYSA-N
XLogP5.36
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.40
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-[bromo-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 63447411
5-bromo-6-[bromo-(2,6-dichlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 63447679
5-[bromo-(4-bromo-3-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 81295883
5-bromo-6-[bromo-(2-bromo-4-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 107991847
5-bromo-6-[bromo(furan-3-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62374415
5-bromo-6-(1-bromoethyl)-1,3-dihydrobenzimidazol-2-one
CID 62374918
5-bromo-6-[bromo-(2,5-dimethylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 63447590
5-[amino-(4-fluorophenyl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 62375735
5-[bromo-(2,6-dichlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61096512
5-bromo-6-[chloro-(3,4-difluorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62373585
4-bromo-2-[bromo-(3-chloro-4-iodophenyl)methyl]-1-ethoxybenzene
CID 103211002
2-bromo-5-[bromo-(3-chloro-4-iodophenyl)methyl]-3-chlorothiophene
CID 103211270

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[bromo-(3-chloro-4-iodophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[bromo-(3-chloro-4-iodophenyl)methyl]-1,3-dihydrobenzimidazol-2-one (CID 103211087) is 5-bromo-6-[bromo-(3-chloro-4-iodophenyl)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[bromo-(3-chloro-4-iodophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[bromo-(3-chloro-4-iodophenyl)methyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Br)c(C(Br)c3ccc(I)c(Cl)c3)cc2[nH]1.
What is the InChIKey of 5-bromo-6-[bromo-(3-chloro-4-iodophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is OXYQTQYWJDQCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2ClIN2O/c15-8-5-12-11(19-14(21)20-12)4-7(8)13(16)6-1-2-10(18)9(17)3-6/h1-5,13H,(H2,19,20,21).
What are the key properties of 5-bromo-6-[bromo-(3-chloro-4-iodophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[bromo-(3-chloro-4-iodophenyl)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 542.40 g/mol, XLogP of 5.36, 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-(3-chloro-4-iodophenyl)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 103211087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).