1-methyl-5-(1H-pyrrol-3-yl)piperazin-2-one

C9H13N3O — CID 83696039

IUPAC1-methyl-5-(1H-pyrrol-3-yl)piperazin-2-one
SMILESCN1CC(c2cc[nH]c2)NCC1=O
InChIInChI=1S/C9H13N3O/c1-12-6-8(11-5-9(12)13)7-2-3-10-4-7/h2-4,8,10-11H,5-6H2,1H3
InChIKeyCVXBSAXUVFEGIF-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.12
Rot. Bonds1

About 1-methyl-5-(1H-pyrrol-3-yl)piperazin-2-one

1-methyl-5-(1H-pyrrol-3-yl)piperazin-2-one (PubChem CID 83696039) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-methyl-5-(1H-pyrrol-3-yl)piperazin-2-one.

Molecular Properties

Compound Name1-methyl-5-(1H-pyrrol-3-yl)piperazin-2-one
PubChem CID83696039
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name1-methyl-5-(1H-pyrrol-3-yl)piperazin-2-one
SMILESCN1CC(c2cc[nH]c2)NCC1=O
InChIInChI=1S/C9H13N3O/c1-12-6-8(11-5-9(12)13)7-2-3-10-4-7/h2-4,8,10-11H,5-6H2,1H3
InChIKeyCVXBSAXUVFEGIF-UHFFFAOYSA-N
XLogP0.12
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(1H-pyrrol-3-yl)piperazin-2-one?
The IUPAC name of 1-methyl-5-(1H-pyrrol-3-yl)piperazin-2-one (CID 83696039) is 1-methyl-5-(1H-pyrrol-3-yl)piperazin-2-one.
What is the SMILES notation for 1-methyl-5-(1H-pyrrol-3-yl)piperazin-2-one?
The canonical SMILES for 1-methyl-5-(1H-pyrrol-3-yl)piperazin-2-one is CN1CC(c2cc[nH]c2)NCC1=O.
What is the InChIKey of 1-methyl-5-(1H-pyrrol-3-yl)piperazin-2-one?
The InChIKey is CVXBSAXUVFEGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-12-6-8(11-5-9(12)13)7-2-3-10-4-7/h2-4,8,10-11H,5-6H2,1H3.
What are the key properties of 1-methyl-5-(1H-pyrrol-3-yl)piperazin-2-one?
1-methyl-5-(1H-pyrrol-3-yl)piperazin-2-one has a molecular weight of 179.22 g/mol, XLogP of 0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(1H-pyrrol-3-yl)piperazin-2-one is sourced from PubChem (CID 83696039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).