3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione

C9H14N2O2 — CID 126717462

IUPAC3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCNc1c(NC)c(=O)c1=O
InChIInChI=1S/C9H14N2O2/c1-3-4-5-11-7-6(10-2)8(12)9(7)13/h10-11H,3-5H2,1-2H3
InChIKeyLGOZGBRHTCTYSE-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.54
Rot. Bonds5

About 3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione

3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 126717462) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
PubChem CID126717462
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCNc1c(NC)c(=O)c1=O
InChIInChI=1S/C9H14N2O2/c1-3-4-5-11-7-6(10-2)8(12)9(7)13/h10-11H,3-5H2,1-2H3
InChIKeyLGOZGBRHTCTYSE-UHFFFAOYSA-N
XLogP0.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione
CID 122595769
ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione
CID 163381157
3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155720132
3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 176664991
3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione
CID 167267080
3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione
CID 11528595
3-[3-[3-(butylamino)propyl-methylamino]propylamino]-4-[3-[3-[[2-[3-[3-(butylamino)propyl-methylamino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione
CID 166475063
3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756915
formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756914
nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate
CID 134463551
3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid
CID 170759347
4-[[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10731687

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 126717462) is 3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione is CCCCNc1c(NC)c(=O)c1=O.
What is the InChIKey of 3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is LGOZGBRHTCTYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-5-11-7-6(10-2)8(12)9(7)13/h10-11H,3-5H2,1-2H3.
What are the key properties of 3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 182.22 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 126717462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).