2-[4-(1-hydrazinyl-1-oxobut-3-en-2-yl)piperazin-1-yl]but-3-enehydrazide

C12H22N6O2 — CID 69094617

IUPAC2-[4-(1-hydrazinyl-1-oxobut-3-en-2-yl)piperazin-1-yl]but-3-enehydrazide
SMILESC=CC(C(=O)NN)N1CCN(C(C=C)C(=O)NN)CC1
InChIInChI=1S/C12H22N6O2/c1-3-9(11(19)15-13)17-5-7-18(8-6-17)10(4-2)12(20)16-14/h3-4,9-10H,1-2,5-8,13-14H2,(H,15,19)(H,16,20)
InChIKeyUPEMRQVQQIADKM-UHFFFAOYSA-N
MW282.35 g/mol
LogP-2.31
Rot. Bonds6

About 2-[4-(1-hydrazinyl-1-oxobut-3-en-2-yl)piperazin-1-yl]but-3-enehydrazide

2-[4-(1-hydrazinyl-1-oxobut-3-en-2-yl)piperazin-1-yl]but-3-enehydrazide (PubChem CID 69094617) has the molecular formula C12H22N6O2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[4-(1-hydrazinyl-1-oxobut-3-en-2-yl)piperazin-1-yl]but-3-enehydrazide.

Molecular Properties

Compound Name2-[4-(1-hydrazinyl-1-oxobut-3-en-2-yl)piperazin-1-yl]but-3-enehydrazide
PubChem CID69094617
Molecular FormulaC12H22N6O2
Molecular Weight282.35 g/mol
Exact Mass282.18
IUPAC Name2-[4-(1-hydrazinyl-1-oxobut-3-en-2-yl)piperazin-1-yl]but-3-enehydrazide
SMILESC=CC(C(=O)NN)N1CCN(C(C=C)C(=O)NN)CC1
InChIInChI=1S/C12H22N6O2/c1-3-9(11(19)15-13)17-5-7-18(8-6-17)10(4-2)12(20)16-14/h3-4,9-10H,1-2,5-8,13-14H2,(H,15,19)(H,16,20)
InChIKeyUPEMRQVQQIADKM-UHFFFAOYSA-N
XLogP-2.31
TPSA116.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 5-2.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydrazinyl-1-oxobut-3-en-2-yl)piperazin-1-yl]but-3-enehydrazide?
The IUPAC name of 2-[4-(1-hydrazinyl-1-oxobut-3-en-2-yl)piperazin-1-yl]but-3-enehydrazide (CID 69094617) is 2-[4-(1-hydrazinyl-1-oxobut-3-en-2-yl)piperazin-1-yl]but-3-enehydrazide.
What is the SMILES notation for 2-[4-(1-hydrazinyl-1-oxobut-3-en-2-yl)piperazin-1-yl]but-3-enehydrazide?
The canonical SMILES for 2-[4-(1-hydrazinyl-1-oxobut-3-en-2-yl)piperazin-1-yl]but-3-enehydrazide is C=CC(C(=O)NN)N1CCN(C(C=C)C(=O)NN)CC1.
What is the InChIKey of 2-[4-(1-hydrazinyl-1-oxobut-3-en-2-yl)piperazin-1-yl]but-3-enehydrazide?
The InChIKey is UPEMRQVQQIADKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O2/c1-3-9(11(19)15-13)17-5-7-18(8-6-17)10(4-2)12(20)16-14/h3-4,9-10H,1-2,5-8,13-14H2,(H,15,19)(H,16,20).
What are the key properties of 2-[4-(1-hydrazinyl-1-oxobut-3-en-2-yl)piperazin-1-yl]but-3-enehydrazide?
2-[4-(1-hydrazinyl-1-oxobut-3-en-2-yl)piperazin-1-yl]but-3-enehydrazide has a molecular weight of 282.35 g/mol, XLogP of -2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydrazinyl-1-oxobut-3-en-2-yl)piperazin-1-yl]but-3-enehydrazide is sourced from PubChem (CID 69094617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).