1-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-2-one

C12H13BrN4O — CID 118661050

IUPAC1-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-2-one
SMILESO=C1CNCCN1Cc1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C12H13BrN4O/c13-8-1-2-9-10(5-8)16-11(15-9)7-17-4-3-14-6-12(17)18/h1-2,5,14H,3-4,6-7H2,(H,15,16)
InChIKeyNCMOJRCQLWYQSW-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.26
Rot. Bonds2

About 1-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-2-one

1-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-2-one (PubChem CID 118661050) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 1-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-2-one
PubChem CID118661050
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name1-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-2-one
SMILESO=C1CNCCN1Cc1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C12H13BrN4O/c13-8-1-2-9-10(5-8)16-11(15-9)7-17-4-3-14-6-12(17)18/h1-2,5,14H,3-4,6-7H2,(H,15,16)
InChIKeyNCMOJRCQLWYQSW-UHFFFAOYSA-N
XLogP1.26
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-2-one?
The IUPAC name of 1-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-2-one (CID 118661050) is 1-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-2-one.
What is the SMILES notation for 1-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-2-one?
The canonical SMILES for 1-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-2-one is O=C1CNCCN1Cc1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of 1-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-2-one?
The InChIKey is NCMOJRCQLWYQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c13-8-1-2-9-10(5-8)16-11(15-9)7-17-4-3-14-6-12(17)18/h1-2,5,14H,3-4,6-7H2,(H,15,16).
What are the key properties of 1-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-2-one?
1-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-2-one has a molecular weight of 309.17 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-2-one is sourced from PubChem (CID 118661050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).