2,5,6-tribromo-1-[(3S)-1-methoxypyrrolidin-3-yl]benzimidazole

C12H12Br3N3O — CID 90248123

IUPAC2,5,6-tribromo-1-[(3S)-1-methoxypyrrolidin-3-yl]benzimidazole
SMILESCON1CC[C@H](n2c(Br)nc3cc(Br)c(Br)cc32)C1
InChIInChI=1S/C12H12Br3N3O/c1-19-17-3-2-7(6-17)18-11-5-9(14)8(13)4-10(11)16-12(18)15/h4-5,7H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyVMZHQUJVGYKLNT-ZETCQYMHSA-N
MW453.96 g/mol
LogP4.13
Rot. Bonds2

About 2,5,6-tribromo-1-[(3S)-1-methoxypyrrolidin-3-yl]benzimidazole

2,5,6-tribromo-1-[(3S)-1-methoxypyrrolidin-3-yl]benzimidazole (PubChem CID 90248123) has the molecular formula C12H12Br3N3O and a molecular weight of 453.96 g/mol. Its IUPAC name is 2,5,6-tribromo-1-[(3S)-1-methoxypyrrolidin-3-yl]benzimidazole.

Molecular Properties

Compound Name2,5,6-tribromo-1-[(3S)-1-methoxypyrrolidin-3-yl]benzimidazole
PubChem CID90248123
Molecular FormulaC12H12Br3N3O
Molecular Weight453.96 g/mol
Exact Mass450.85
IUPAC Name2,5,6-tribromo-1-[(3S)-1-methoxypyrrolidin-3-yl]benzimidazole
SMILESCON1CC[C@H](n2c(Br)nc3cc(Br)c(Br)cc32)C1
InChIInChI=1S/C12H12Br3N3O/c1-19-17-3-2-7(6-17)18-11-5-9(14)8(13)4-10(11)16-12(18)15/h4-5,7H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyVMZHQUJVGYKLNT-ZETCQYMHSA-N
XLogP4.13
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-tribromo-1-[(3S)-1-methoxypyrrolidin-3-yl]benzimidazole?
The IUPAC name of 2,5,6-tribromo-1-[(3S)-1-methoxypyrrolidin-3-yl]benzimidazole (CID 90248123) is 2,5,6-tribromo-1-[(3S)-1-methoxypyrrolidin-3-yl]benzimidazole.
What is the SMILES notation for 2,5,6-tribromo-1-[(3S)-1-methoxypyrrolidin-3-yl]benzimidazole?
The canonical SMILES for 2,5,6-tribromo-1-[(3S)-1-methoxypyrrolidin-3-yl]benzimidazole is CON1CC[C@H](n2c(Br)nc3cc(Br)c(Br)cc32)C1.
What is the InChIKey of 2,5,6-tribromo-1-[(3S)-1-methoxypyrrolidin-3-yl]benzimidazole?
The InChIKey is VMZHQUJVGYKLNT-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12Br3N3O/c1-19-17-3-2-7(6-17)18-11-5-9(14)8(13)4-10(11)16-12(18)15/h4-5,7H,2-3,6H2,1H3/t7-/m0/s1.
What are the key properties of 2,5,6-tribromo-1-[(3S)-1-methoxypyrrolidin-3-yl]benzimidazole?
2,5,6-tribromo-1-[(3S)-1-methoxypyrrolidin-3-yl]benzimidazole has a molecular weight of 453.96 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-tribromo-1-[(3S)-1-methoxypyrrolidin-3-yl]benzimidazole is sourced from PubChem (CID 90248123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).