6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one

C13H16BrN3O — CID 117207172

IUPAC6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one
SMILESCN1CCCC(n2c(=O)[nH]c3cc(Br)ccc32)C1
InChIInChI=1S/C13H16BrN3O/c1-16-6-2-3-10(8-16)17-12-5-4-9(14)7-11(12)15-13(17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,18)
InChIKeyVVOBSPFXPMVOKS-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.36
Rot. Bonds1

About 6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one

6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one (PubChem CID 117207172) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one
PubChem CID117207172
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one
SMILESCN1CCCC(n2c(=O)[nH]c3cc(Br)ccc32)C1
InChIInChI=1S/C13H16BrN3O/c1-16-6-2-3-10(8-16)17-12-5-4-9(14)7-11(12)15-13(17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,18)
InChIKeyVVOBSPFXPMVOKS-UHFFFAOYSA-N
XLogP2.36
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one?
The IUPAC name of 6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one (CID 117207172) is 6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one is CN1CCCC(n2c(=O)[nH]c3cc(Br)ccc32)C1.
What is the InChIKey of 6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one?
The InChIKey is VVOBSPFXPMVOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-16-6-2-3-10(8-16)17-12-5-4-9(14)7-11(12)15-13(17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,18).
What are the key properties of 6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one?
6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one has a molecular weight of 310.19 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117207172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).