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

C12H12BrClN2O3 — CID 55120005

IUPAC5-bromo-6-[chloro(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Cl)C3COCCO3)cc2[nH]1
InChIInChI=1S/C12H12BrClN2O3/c13-7-4-9-8(15-12(17)16-9)3-6(7)11(14)10-5-18-1-2-19-10/h3-4,10-11H,1-2,5H2,(H2,15,16,17)
InChIKeyYLXRDUSNIGXOBX-UHFFFAOYSA-N
MW347.60 g/mol
LogP2.31
Rot. Bonds2

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

5-bromo-6-[chloro(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 55120005) has the molecular formula C12H12BrClN2O3 and a molecular weight of 347.60 g/mol. Its IUPAC name is 5-bromo-6-[chloro(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[chloro(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID55120005
Molecular FormulaC12H12BrClN2O3
Molecular Weight347.60 g/mol
Exact Mass345.97
IUPAC Name5-bromo-6-[chloro(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Cl)C3COCCO3)cc2[nH]1
InChIInChI=1S/C12H12BrClN2O3/c13-7-4-9-8(15-12(17)16-9)3-6(7)11(14)10-5-18-1-2-19-10/h3-4,10-11H,1-2,5H2,(H2,15,16,17)
InChIKeyYLXRDUSNIGXOBX-UHFFFAOYSA-N
XLogP2.31
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.60
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[chloro(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[chloro(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one (CID 55120005) is 5-bromo-6-[chloro(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[chloro(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[chloro(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Br)c(C(Cl)C3COCCO3)cc2[nH]1.
What is the InChIKey of 5-bromo-6-[chloro(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is YLXRDUSNIGXOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O3/c13-7-4-9-8(15-12(17)16-9)3-6(7)11(14)10-5-18-1-2-19-10/h3-4,10-11H,1-2,5H2,(H2,15,16,17).
What are the key properties of 5-bromo-6-[chloro(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[chloro(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 347.60 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[chloro(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 55120005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).