3-amino-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

C9H13N3O2 — CID 86180343

IUPAC3-amino-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCN1CCN(c2c(N)c(=O)c2=O)CC1
InChIInChI=1S/C9H13N3O2/c1-11-2-4-12(5-3-11)7-6(10)8(13)9(7)14/h2-5,10H2,1H3
InChIKeySRBUXLFYEWEPOY-UHFFFAOYSA-N
MW195.22 g/mol
LogP-1.38
Rot. Bonds1

About 3-amino-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

3-amino-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (PubChem CID 86180343) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-amino-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
PubChem CID86180343
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name3-amino-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCN1CCN(c2c(N)c(=O)c2=O)CC1
InChIInChI=1S/C9H13N3O2/c1-11-2-4-12(5-3-11)7-6(10)8(13)9(7)14/h2-5,10H2,1H3
InChIKeySRBUXLFYEWEPOY-UHFFFAOYSA-N
XLogP-1.38
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(Butylamino)-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione
CID 76318299
3-Amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 155054644
2,5-Dimethyl-2,5-diazabicyclo[4.2.0]oct-1(6)-ene-7,8-dione
CID 144044
2-[[2-(Butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl-trimethylazanium iodide
CID 76311115
Bis([1,2,3]triazolo)[1,5-a:5',1'-k][1,10]phenanthroline
CID 90665612
3,4-Bis(diethylamino)cyclobut-3-ene-1,2-dione
CID 394542
2-[[2-(Butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl-trimethylazanium
CID 76311116
3-(Dimethylamino)-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
CID 13542480
3-Amino-4-(diethylamino)cyclobut-3-ene-1,2-dione
CID 15273880
3-Amino-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione
CID 20712498
3-(Dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione
CID 20712502
3-(4-Acetylpiperazin-1-yl)-4-(dimethylamino)cyclobut-3-ene-1,2-dione
CID 20754741

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (CID 86180343) is 3-amino-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is CN1CCN(c2c(N)c(=O)c2=O)CC1.
What is the InChIKey of 3-amino-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is SRBUXLFYEWEPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-11-2-4-12(5-3-11)7-6(10)8(13)9(7)14/h2-5,10H2,1H3.
What are the key properties of 3-amino-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
3-amino-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 195.22 g/mol, XLogP of -1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 86180343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).