1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C13H12BrN3O3 — CID 167767414

IUPAC1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2nc3c(Br)cccc3[nH]2)C1
InChIInChI=1S/C13H12BrN3O3/c14-8-2-1-3-9-12(8)16-10(15-9)6-17-5-7(13(19)20)4-11(17)18/h1-3,7H,4-6H2,(H,15,16)(H,19,20)
InChIKeyHEBUHFVGJURVKG-UHFFFAOYSA-N
MW338.16 g/mol
LogP1.76
Rot. Bonds3

About 1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 167767414) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID167767414
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2nc3c(Br)cccc3[nH]2)C1
InChIInChI=1S/C13H12BrN3O3/c14-8-2-1-3-9-12(8)16-10(15-9)6-17-5-7(13(19)20)4-11(17)18/h1-3,7H,4-6H2,(H,15,16)(H,19,20)
InChIKeyHEBUHFVGJURVKG-UHFFFAOYSA-N
XLogP1.76
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 167767414) is 1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(Cc2nc3c(Br)cccc3[nH]2)C1.
What is the InChIKey of 1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is HEBUHFVGJURVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c14-8-2-1-3-9-12(8)16-10(15-9)6-17-5-7(13(19)20)4-11(17)18/h1-3,7H,4-6H2,(H,15,16)(H,19,20).
What are the key properties of 1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 338.16 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167767414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).