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

C15H18BrClN2O2 — CID 62905002

IUPAC5-bromo-6-[chloro(oxan-4-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)C3CCOCC3)c(Br)cc21
InChIInChI=1S/C15H18BrClN2O2/c1-18-12-7-10(14(17)9-3-5-21-6-4-9)11(16)8-13(12)19(2)15(18)20/h7-9,14H,3-6H2,1-2H3
InChIKeyVULFJCAZUJRGGM-UHFFFAOYSA-N
MW373.68 g/mol
LogP3.35
Rot. Bonds2

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

5-bromo-6-[chloro(oxan-4-yl)methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 62905002) has the molecular formula C15H18BrClN2O2 and a molecular weight of 373.68 g/mol. Its IUPAC name is 5-bromo-6-[chloro(oxan-4-yl)methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[chloro(oxan-4-yl)methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID62905002
Molecular FormulaC15H18BrClN2O2
Molecular Weight373.68 g/mol
Exact Mass372.02
IUPAC Name5-bromo-6-[chloro(oxan-4-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)C3CCOCC3)c(Br)cc21
InChIInChI=1S/C15H18BrClN2O2/c1-18-12-7-10(14(17)9-3-5-21-6-4-9)11(16)8-13(12)19(2)15(18)20/h7-9,14H,3-6H2,1-2H3
InChIKeyVULFJCAZUJRGGM-UHFFFAOYSA-N
XLogP3.35
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.68
LogP ≤ 53.35
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-[chloro(oxan-4-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[chloro(oxan-4-yl)methyl]-1,3-dimethylbenzimidazol-2-one (CID 62905002) is 5-bromo-6-[chloro(oxan-4-yl)methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[chloro(oxan-4-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[chloro(oxan-4-yl)methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(Cl)C3CCOCC3)c(Br)cc21.
What is the InChIKey of 5-bromo-6-[chloro(oxan-4-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is VULFJCAZUJRGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN2O2/c1-18-12-7-10(14(17)9-3-5-21-6-4-9)11(16)8-13(12)19(2)15(18)20/h7-9,14H,3-6H2,1-2H3.
What are the key properties of 5-bromo-6-[chloro(oxan-4-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-[chloro(oxan-4-yl)methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 373.68 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[chloro(oxan-4-yl)methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 62905002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).