5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one

C14H9Br2ClN2O — CID 107980822

IUPAC5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)c3cc(Br)cc(Br)c3)cc2[nH]1
InChIInChI=1S/C14H9Br2ClN2O/c15-9-3-8(4-10(16)6-9)13(17)7-1-2-11-12(5-7)19-14(20)18-11/h1-6,13H,(H2,18,19,20)
InChIKeyXTGUUPOPKIJEIH-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.71
Rot. Bonds2

About 5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one

5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 107980822) has the molecular formula C14H9Br2ClN2O and a molecular weight of 416.50 g/mol. Its IUPAC name is 5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID107980822
Molecular FormulaC14H9Br2ClN2O
Molecular Weight416.50 g/mol
Exact Mass413.88
IUPAC Name5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)c3cc(Br)cc(Br)c3)cc2[nH]1
InChIInChI=1S/C14H9Br2ClN2O/c15-9-3-8(4-10(16)6-9)13(17)7-1-2-11-12(5-7)19-14(20)18-11/h1-6,13H,(H2,18,19,20)
InChIKeyXTGUUPOPKIJEIH-UHFFFAOYSA-N
XLogP4.71
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.71
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-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
CID 61085785
5-[amino-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 43186832
5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
CID 61083756
5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61086586
6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione
CID 107964474
5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one
CID 116939209
5-[chloro-(2-methylfuran-3-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61085783
5-[bromo-(4-bromo-3-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 81295883
5-[bromo-(4-bromo-2-fluorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61097913
5-[1-(propan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200626
5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one
CID 116859823
5-bromo-6-[chloro-(3,4-difluorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62373585

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one (CID 107980822) is 5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C(Cl)c3cc(Br)cc(Br)c3)cc2[nH]1.
What is the InChIKey of 5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is XTGUUPOPKIJEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2ClN2O/c15-9-3-8(4-10(16)6-9)13(17)7-1-2-11-12(5-7)19-14(20)18-11/h1-6,13H,(H2,18,19,20).
What are the key properties of 5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 416.50 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 107980822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).