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

C8H12N2O2 — CID 15273880

IUPAC3-amino-4-(diethylamino)cyclobut-3-ene-1,2-dione
SMILESCCN(CC)c1c(N)c(=O)c1=O
InChIInChI=1S/C8H12N2O2/c1-3-10(4-2)6-5(9)7(11)8(6)12/h3-4,9H2,1-2H3
InChIKeySKWQDEQOJYUHDP-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.29
Rot. Bonds3

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

3-amino-4-(diethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 15273880) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-amino-4-(diethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(diethylamino)cyclobut-3-ene-1,2-dione
PubChem CID15273880
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-amino-4-(diethylamino)cyclobut-3-ene-1,2-dione
SMILESCCN(CC)c1c(N)c(=O)c1=O
InChIInChI=1S/C8H12N2O2/c1-3-10(4-2)6-5(9)7(11)8(6)12/h3-4,9H2,1-2H3
InChIKeySKWQDEQOJYUHDP-UHFFFAOYSA-N
XLogP-0.29
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-4-(propylamino)cyclobut-3-ene-1,2-dione
CID 2826639
3,4-Bis(ethylamino)cyclobut-3-ene-1,2-dione
CID 2826628
3-(Butylamino)-4-[3-(dibutylamino)propylamino]cyclobut-3-ene-1,2-dione
CID 76311114
3-(Butylamino)-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione
CID 76318299
3-(Butylamino)-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 76325618
Bis(methylamino)cyclobut-3-ene-1,2-dione
CID 2781330
3-(Dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione
CID 75202265
3,4-Bis(butylamino)cyclobut-3-ene-1,2-dione
CID 291891
3,4-Bis[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 86293151
3-[3-(Dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione
CID 155034424
3-Amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 155054644
3-Amino-4-(dimethylamino)cyclobut-3-ene-1,2-dione
CID 15273879

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(diethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-(diethylamino)cyclobut-3-ene-1,2-dione (CID 15273880) is 3-amino-4-(diethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-(diethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-(diethylamino)cyclobut-3-ene-1,2-dione is CCN(CC)c1c(N)c(=O)c1=O.
What is the InChIKey of 3-amino-4-(diethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is SKWQDEQOJYUHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-10(4-2)6-5(9)7(11)8(6)12/h3-4,9H2,1-2H3.
What are the key properties of 3-amino-4-(diethylamino)cyclobut-3-ene-1,2-dione?
3-amino-4-(diethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 168.20 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(diethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15273880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).