3-(dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione

C8H12N2O2 — CID 20712502

IUPAC3-(dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione
SMILESCCNc1c(N(C)C)c(=O)c1=O
InChIInChI=1S/C8H12N2O2/c1-4-9-5-6(10(2)3)8(12)7(5)11/h9H,4H2,1-3H3
InChIKeyXUOBAUYUKDISCN-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.22
Rot. Bonds3

About 3-(dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione

3-(dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 20712502) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-(dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione
PubChem CID20712502
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-(dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione
SMILESCCNc1c(N(C)C)c(=O)c1=O
InChIInChI=1S/C8H12N2O2/c1-4-9-5-6(10(2)3)8(12)7(5)11/h9H,4H2,1-3H3
InChIKeyXUOBAUYUKDISCN-UHFFFAOYSA-N
XLogP-0.22
TPSA49.41 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 ≤ 5-0.22
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-[3-(Dimethylamino)propyl-methylamino]-4-(hexadecylamino)cyclobut-3-ene-1,2-dione
CID 155521025
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-[[2-[3-[3-[[3,4-Dioxo-2-[3-(trimethylazaniumyl)propylamino]cyclobuten-1-yl]amino]propyl-methylamino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-trimethylazanium diiodide
CID 76321988
3-[3-(Dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione
CID 155518910
3,4-Bis(butylamino)cyclobut-3-ene-1,2-dione
CID 291891
6,19-Dimethyl-2,6,10,15,19,23-hexazatricyclo[22.2.0.011,14]hexacosa-1(24),11(14)-diene-12,13,25,26-tetrone
CID 46840837
3-[3-(Dimethylamino)propylamino]-4-[3-[[2-[3-(dimethylamino)propylamino]-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione
CID 76318300

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione (CID 20712502) is 3-(dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione is CCNc1c(N(C)C)c(=O)c1=O.
What is the InChIKey of 3-(dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is XUOBAUYUKDISCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-4-9-5-6(10(2)3)8(12)7(5)11/h9H,4H2,1-3H3.
What are the key properties of 3-(dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione?
3-(dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 168.20 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20712502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).