[5-(5-bromo-3-methyl-2-oxobenzimidazol-1-yl)-6-phenylmethoxy-2-pyridinyl] hypobromite

C20H15Br2N3O3 — CID 156798902

IUPAC[5-(5-bromo-3-methyl-2-oxobenzimidazol-1-yl)-6-phenylmethoxy-2-pyridinyl] hypobromite
SMILESCn1c(=O)n(-c2ccc(OBr)nc2OCc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C20H15Br2N3O3/c1-24-17-11-14(21)7-8-15(17)25(20(24)26)16-9-10-18(28-22)23-19(16)27-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyATRKZCMSIHGVIA-UHFFFAOYSA-N
MW505.17 g/mol
LogP4.75
Rot. Bonds5

About [5-(5-bromo-3-methyl-2-oxobenzimidazol-1-yl)-6-phenylmethoxy-2-pyridinyl] hypobromite

[5-(5-bromo-3-methyl-2-oxobenzimidazol-1-yl)-6-phenylmethoxy-2-pyridinyl] hypobromite (PubChem CID 156798902) has the molecular formula C20H15Br2N3O3 and a molecular weight of 505.17 g/mol. Its IUPAC name is [5-(5-bromo-3-methyl-2-oxobenzimidazol-1-yl)-6-phenylmethoxy-2-pyridinyl] hypobromite.

Molecular Properties

Compound Name[5-(5-bromo-3-methyl-2-oxobenzimidazol-1-yl)-6-phenylmethoxy-2-pyridinyl] hypobromite
PubChem CID156798902
Molecular FormulaC20H15Br2N3O3
Molecular Weight505.17 g/mol
Exact Mass502.95
IUPAC Name[5-(5-bromo-3-methyl-2-oxobenzimidazol-1-yl)-6-phenylmethoxy-2-pyridinyl] hypobromite
SMILESCn1c(=O)n(-c2ccc(OBr)nc2OCc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C20H15Br2N3O3/c1-24-17-11-14(21)7-8-15(17)25(20(24)26)16-9-10-18(28-22)23-19(16)27-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyATRKZCMSIHGVIA-UHFFFAOYSA-N
XLogP4.75
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.17
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(5-bromo-3-methyl-2-oxobenzimidazol-1-yl)-6-phenylmethoxy-2-pyridinyl] hypobromite?
The IUPAC name of [5-(5-bromo-3-methyl-2-oxobenzimidazol-1-yl)-6-phenylmethoxy-2-pyridinyl] hypobromite (CID 156798902) is [5-(5-bromo-3-methyl-2-oxobenzimidazol-1-yl)-6-phenylmethoxy-2-pyridinyl] hypobromite.
What is the SMILES notation for [5-(5-bromo-3-methyl-2-oxobenzimidazol-1-yl)-6-phenylmethoxy-2-pyridinyl] hypobromite?
The canonical SMILES for [5-(5-bromo-3-methyl-2-oxobenzimidazol-1-yl)-6-phenylmethoxy-2-pyridinyl] hypobromite is Cn1c(=O)n(-c2ccc(OBr)nc2OCc2ccccc2)c2ccc(Br)cc21.
What is the InChIKey of [5-(5-bromo-3-methyl-2-oxobenzimidazol-1-yl)-6-phenylmethoxy-2-pyridinyl] hypobromite?
The InChIKey is ATRKZCMSIHGVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2N3O3/c1-24-17-11-14(21)7-8-15(17)25(20(24)26)16-9-10-18(28-22)23-19(16)27-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3.
What are the key properties of [5-(5-bromo-3-methyl-2-oxobenzimidazol-1-yl)-6-phenylmethoxy-2-pyridinyl] hypobromite?
[5-(5-bromo-3-methyl-2-oxobenzimidazol-1-yl)-6-phenylmethoxy-2-pyridinyl] hypobromite has a molecular weight of 505.17 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-bromo-3-methyl-2-oxobenzimidazol-1-yl)-6-phenylmethoxy-2-pyridinyl] hypobromite is sourced from PubChem (CID 156798902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).