2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile

C13H12N6O — CID 169339484

IUPAC2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccccc1N1CCNC(=O)C1
InChIInChI=1S/C13H12N6O/c14-7-10(8-15)17-18-11-3-1-2-4-12(11)19-6-5-16-13(20)9-19/h1-4,18H,5-6,9H2,(H,16,20)
InChIKeyMGQFULHIUZKYJG-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.44
Rot. Bonds3

About 2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile

2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169339484) has the molecular formula C13H12N6O and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169339484
Molecular FormulaC13H12N6O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccccc1N1CCNC(=O)C1
InChIInChI=1S/C13H12N6O/c14-7-10(8-15)17-18-11-3-1-2-4-12(11)19-6-5-16-13(20)9-19/h1-4,18H,5-6,9H2,(H,16,20)
InChIKeyMGQFULHIUZKYJG-UHFFFAOYSA-N
XLogP0.44
TPSA104.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-pyrrolidin-1-ylphenyl)piperazin-2-one
CID 168513641
ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate
CID 169342070
4-[2-(ethylaminomethyl)phenyl]piperazin-2-one
CID 43281159
3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]propanamide
CID 75277330
2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile
CID 169341352
4-(2-propanoylphenyl)piperazin-2-one
CID 112677272
4-[2-(1-hydroxypropan-2-yl)phenyl]piperazin-2-one
CID 117340762
4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one
CID 80764910
2-methyl-3-[2-(3-oxopiperazin-1-yl)phenyl]propanoic acid
CID 117410307
2-[(3-methyl-2-oxo-1,4-dihydroquinazolin-8-yl)hydrazinylidene]propanedinitrile
CID 169341253
2-[[2-(piperidine-1-carbonyl)phenyl]hydrazinylidene]propanedinitrile
CID 169340413
2-[(2-bromophenyl)hydrazinylidene]propanedinitrile
CID 779795

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile (CID 169339484) is 2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1ccccc1N1CCNC(=O)C1.
What is the InChIKey of 2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is MGQFULHIUZKYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O/c14-7-10(8-15)17-18-11-3-1-2-4-12(11)19-6-5-16-13(20)9-19/h1-4,18H,5-6,9H2,(H,16,20).
What are the key properties of 2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile?
2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 268.28 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).