3-piperazin-2-ylpentane-2,4-dione

C9H16N2O2 — CID 174622514

IUPAC3-piperazin-2-ylpentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C1CNCCN1
InChIInChI=1S/C9H16N2O2/c1-6(12)9(7(2)13)8-5-10-3-4-11-8/h8-11H,3-5H2,1-2H3
InChIKeyUDTCUYBLXMURCR-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.66
Rot. Bonds3

About 3-piperazin-2-ylpentane-2,4-dione

3-piperazin-2-ylpentane-2,4-dione (PubChem CID 174622514) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-piperazin-2-ylpentane-2,4-dione.

Molecular Properties

Compound Name3-piperazin-2-ylpentane-2,4-dione
PubChem CID174622514
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name3-piperazin-2-ylpentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C1CNCCN1
InChIInChI=1S/C9H16N2O2/c1-6(12)9(7(2)13)8-5-10-3-4-11-8/h8-11H,3-5H2,1-2H3
InChIKeyUDTCUYBLXMURCR-UHFFFAOYSA-N
XLogP-0.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 175230129
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CID 68671763
1-(1,4,7,10-tetrazacyclododec-2-yl)ethanone
CID 22113791
3-(4-ethylpiperidin-2-yl)pentane-2,4-dione
CID 114425874
zinc;2-methylpiperazine;diacetate
CID 174549530
2-methylpiperazine;oxalic acid
CID 67824953
acetic acid;piperazine-2-carboxamide
CID 174786994
acetic acid;piperazine-2-carboxamide
CID 14877963
(2S,3S)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperazine
CID 2769566
2-[1-(aminodiazenyl)ethyl]piperazine
CID 118049635
3-[(1S)-1-piperazin-2-ylethyl]benzoic acid
CID 46839487
piperazine-2-carboxylic acid
CID 2723758

Frequently Asked Questions

What is the IUPAC name of 3-piperazin-2-ylpentane-2,4-dione?
The IUPAC name of 3-piperazin-2-ylpentane-2,4-dione (CID 174622514) is 3-piperazin-2-ylpentane-2,4-dione.
What is the SMILES notation for 3-piperazin-2-ylpentane-2,4-dione?
The canonical SMILES for 3-piperazin-2-ylpentane-2,4-dione is CC(=O)C(C(C)=O)C1CNCCN1.
What is the InChIKey of 3-piperazin-2-ylpentane-2,4-dione?
The InChIKey is UDTCUYBLXMURCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-6(12)9(7(2)13)8-5-10-3-4-11-8/h8-11H,3-5H2,1-2H3.
What are the key properties of 3-piperazin-2-ylpentane-2,4-dione?
3-piperazin-2-ylpentane-2,4-dione has a molecular weight of 184.24 g/mol, XLogP of -0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-2-ylpentane-2,4-dione is sourced from PubChem (CID 174622514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).