3-pentylidenepiperazine-2,5-dione

C9H14N2O2 — CID 53405957

IUPAC3-pentylidenepiperazine-2,5-dione
SMILESCCCCC=C1NC(=O)CNC1=O
InChIInChI=1S/C9H14N2O2/c1-2-3-4-5-7-9(13)10-6-8(12)11-7/h5H,2-4,6H2,1H3,(H,10,13)(H,11,12)
InChIKeyAIEFJVCQQUSBJV-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.31
Rot. Bonds3

About 3-pentylidenepiperazine-2,5-dione

3-pentylidenepiperazine-2,5-dione (PubChem CID 53405957) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-pentylidenepiperazine-2,5-dione.

Molecular Properties

Compound Name3-pentylidenepiperazine-2,5-dione
PubChem CID53405957
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-pentylidenepiperazine-2,5-dione
SMILESCCCCC=C1NC(=O)CNC1=O
InChIInChI=1S/C9H14N2O2/c1-2-3-4-5-7-9(13)10-6-8(12)11-7/h5H,2-4,6H2,1H3,(H,10,13)(H,11,12)
InChIKeyAIEFJVCQQUSBJV-UHFFFAOYSA-N
XLogP0.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z,6Z)-3-hexylidene-6-propylidenepiperazine-2,5-dione
CID 44384077
(3Z,6Z)-3-ethylidene-6-propylidenepiperazine-2,5-dione
CID 44384457
(3Z,6Z)-3-ethylidene-6-hexylidenepiperazine-2,5-dione
CID 44384520
(3Z,6Z)-3,6-di(propylidene)piperazine-2,5-dione
CID 44385118
(3Z,6Z)-3,6-di(hexylidene)piperazine-2,5-dione
CID 44385240
Lansai E
CID 146682899
Brevibactin C
CID 156583084
2H-Azepin-2-one, 1,5,6,7-tetrahydro-3-(1-piperidinyl)-
CID 11321492
2(1H)-Pyridinone, 5,6-dihydro-3-(1-piperidinyl)-
CID 12228553
Tetrahydropyrrolo[1,2-a]pyrazinone
CID 55276682
(3Z)-1-acetyl-3-[(3-fluorocyclobutyl)methylidene]piperazine-2,5-dione
CID 171479083
1-Acetyl-3-[(3-fluorocyclobutyl)methylidene]piperazine-2,5-dione
CID 175565481

Frequently Asked Questions

What is the IUPAC name of 3-pentylidenepiperazine-2,5-dione?
The IUPAC name of 3-pentylidenepiperazine-2,5-dione (CID 53405957) is 3-pentylidenepiperazine-2,5-dione.
What is the SMILES notation for 3-pentylidenepiperazine-2,5-dione?
The canonical SMILES for 3-pentylidenepiperazine-2,5-dione is CCCCC=C1NC(=O)CNC1=O.
What is the InChIKey of 3-pentylidenepiperazine-2,5-dione?
The InChIKey is AIEFJVCQQUSBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-3-4-5-7-9(13)10-6-8(12)11-7/h5H,2-4,6H2,1H3,(H,10,13)(H,11,12).
What are the key properties of 3-pentylidenepiperazine-2,5-dione?
3-pentylidenepiperazine-2,5-dione has a molecular weight of 182.22 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylidenepiperazine-2,5-dione is sourced from PubChem (CID 53405957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).