5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one

C14H12Br2N2O2 — CID 62352206

IUPAC5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Br)c3ccco3)c(Br)cc21
InChIInChI=1S/C14H12Br2N2O2/c1-17-10-6-8(13(16)12-4-3-5-20-12)9(15)7-11(10)18(2)14(17)19/h3-7,13H,1-2H3
InChIKeyMHKZQGDQQALJER-UHFFFAOYSA-N
MW400.07 g/mol
LogP3.72
Rot. Bonds2

About 5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one

5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 62352206) has the molecular formula C14H12Br2N2O2 and a molecular weight of 400.07 g/mol. Its IUPAC name is 5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID62352206
Molecular FormulaC14H12Br2N2O2
Molecular Weight400.07 g/mol
Exact Mass397.93
IUPAC Name5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Br)c3ccco3)c(Br)cc21
InChIInChI=1S/C14H12Br2N2O2/c1-17-10-6-8(13(16)12-4-3-5-20-12)9(15)7-11(10)18(2)14(17)19/h3-7,13H,1-2H3
InChIKeyMHKZQGDQQALJER-UHFFFAOYSA-N
XLogP3.72
TPSA40.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.07
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one (CID 62352206) is 5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(Br)c3ccco3)c(Br)cc21.
What is the InChIKey of 5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is MHKZQGDQQALJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O2/c1-17-10-6-8(13(16)12-4-3-5-20-12)9(15)7-11(10)18(2)14(17)19/h3-7,13H,1-2H3.
What are the key properties of 5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 400.07 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 62352206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).