4-(1H-imidazol-5-ylmethyl)piperazin-2-one

C8H12N4O — CID 55254816

IUPAC4-(1H-imidazol-5-ylmethyl)piperazin-2-one
SMILESO=C1CN(Cc2cnc[nH]2)CCN1
InChIInChI=1S/C8H12N4O/c13-8-5-12(2-1-10-8)4-7-3-9-6-11-7/h3,6H,1-2,4-5H2,(H,9,11)(H,10,13)
InChIKeyVJGRDDTXSACGCC-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.66
Rot. Bonds2

About 4-(1H-imidazol-5-ylmethyl)piperazin-2-one

4-(1H-imidazol-5-ylmethyl)piperazin-2-one (PubChem CID 55254816) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-(1H-imidazol-5-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name4-(1H-imidazol-5-ylmethyl)piperazin-2-one
PubChem CID55254816
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name4-(1H-imidazol-5-ylmethyl)piperazin-2-one
SMILESO=C1CN(Cc2cnc[nH]2)CCN1
InChIInChI=1S/C8H12N4O/c13-8-5-12(2-1-10-8)4-7-3-9-6-11-7/h3,6H,1-2,4-5H2,(H,9,11)(H,10,13)
InChIKeyVJGRDDTXSACGCC-UHFFFAOYSA-N
XLogP-0.66
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-ylmethyl)piperazin-2-one?
The IUPAC name of 4-(1H-imidazol-5-ylmethyl)piperazin-2-one (CID 55254816) is 4-(1H-imidazol-5-ylmethyl)piperazin-2-one.
What is the SMILES notation for 4-(1H-imidazol-5-ylmethyl)piperazin-2-one?
The canonical SMILES for 4-(1H-imidazol-5-ylmethyl)piperazin-2-one is O=C1CN(Cc2cnc[nH]2)CCN1.
What is the InChIKey of 4-(1H-imidazol-5-ylmethyl)piperazin-2-one?
The InChIKey is VJGRDDTXSACGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c13-8-5-12(2-1-10-8)4-7-3-9-6-11-7/h3,6H,1-2,4-5H2,(H,9,11)(H,10,13).
What are the key properties of 4-(1H-imidazol-5-ylmethyl)piperazin-2-one?
4-(1H-imidazol-5-ylmethyl)piperazin-2-one has a molecular weight of 180.21 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-ylmethyl)piperazin-2-one is sourced from PubChem (CID 55254816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).