4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one

C13H16BrN3O — CID 117208626

IUPAC4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one
SMILESCN1CCC(Cn2c(=O)[nH]c3cccc(Br)c32)C1
InChIInChI=1S/C13H16BrN3O/c1-16-6-5-9(7-16)8-17-12-10(14)3-2-4-11(12)15-13(17)18/h2-4,9H,5-8H2,1H3,(H,15,18)
InChIKeyUZORHKUXNUXOHB-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.04
Rot. Bonds2

About 4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one

4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one (PubChem CID 117208626) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one
PubChem CID117208626
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one
SMILESCN1CCC(Cn2c(=O)[nH]c3cccc(Br)c32)C1
InChIInChI=1S/C13H16BrN3O/c1-16-6-5-9(7-16)8-17-12-10(14)3-2-4-11(12)15-13(17)18/h2-4,9H,5-8H2,1H3,(H,15,18)
InChIKeyUZORHKUXNUXOHB-UHFFFAOYSA-N
XLogP2.04
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208607
4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117208652
4-hydroxy-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117208678
3-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208899
4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one
CID 117209124
2-(7-bromo-2-oxo-3H-benzimidazol-1-yl)acetic acid
CID 84809231
4-methoxy-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117208684
4-bromo-3-cyclopropyl-1H-benzimidazol-2-one
CID 83843837
5-fluoro-3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117208118
bromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 159921530
6-methyl-3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117207368
4-methoxy-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one
CID 117208672

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one?
The IUPAC name of 4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one (CID 117208626) is 4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one?
The canonical SMILES for 4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one is CN1CCC(Cn2c(=O)[nH]c3cccc(Br)c32)C1.
What is the InChIKey of 4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one?
The InChIKey is UZORHKUXNUXOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-16-6-5-9(7-16)8-17-12-10(14)3-2-4-11(12)15-13(17)18/h2-4,9H,5-8H2,1H3,(H,15,18).
What are the key properties of 4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one?
4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one has a molecular weight of 310.19 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 117208626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).