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

C10H15NO2 — CID 58222478

IUPAC3-tert-butyl-4-(ethylamino)cyclobut-3-ene-1,2-dione
SMILESCCNc1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C10H15NO2/c1-5-11-7-6(10(2,3)4)8(12)9(7)13/h11H,5H2,1-4H3
InChIKeyDMJXJGLYICEDJI-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.01
Rot. Bonds2

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

3-tert-butyl-4-(ethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 58222478) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-tert-butyl-4-(ethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-tert-butyl-4-(ethylamino)cyclobut-3-ene-1,2-dione
PubChem CID58222478
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3-tert-butyl-4-(ethylamino)cyclobut-3-ene-1,2-dione
SMILESCCNc1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C10H15NO2/c1-5-11-7-6(10(2,3)4)8(12)9(7)13/h11H,5H2,1-4H3
InChIKeyDMJXJGLYICEDJI-UHFFFAOYSA-N
XLogP1.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Tert-butyl-4-(diethylamino)-3-cyclobutene-1,2-dione
CID 1803465
3-Tert-butyl-4-(1-piperidinyl)-3-cyclobutene-1,2-dione
CID 1803468
3-(Ethylamino)-4-methylcyclobut-3-ene-1,2-dione
CID 23564119
3-Tert-butyl-4-piperazin-1-ylcyclobut-3-ene-1,2-dione
CID 57590478
3-(Methylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 57600943
3-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-4-tert-butylcyclobut-3-ene-1,2-dione
CID 57981969
3-Tert-butyl-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 57982011
3-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-4-methylcyclobut-3-ene-1,2-dione
CID 57982012
3-Methyl-4-[2-methylpropyl(tritio)amino]cyclobut-3-ene-1,2-dione
CID 57982014
3-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-4-ethylcyclobut-3-ene-1,2-dione
CID 57982048
3-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 57982053
3-Methyl-4-(propylamino)cyclobut-3-ene-1,2-dione
CID 57987606

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(ethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-tert-butyl-4-(ethylamino)cyclobut-3-ene-1,2-dione (CID 58222478) is 3-tert-butyl-4-(ethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-tert-butyl-4-(ethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-tert-butyl-4-(ethylamino)cyclobut-3-ene-1,2-dione is CCNc1c(C(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-tert-butyl-4-(ethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is DMJXJGLYICEDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-5-11-7-6(10(2,3)4)8(12)9(7)13/h11H,5H2,1-4H3.
What are the key properties of 3-tert-butyl-4-(ethylamino)cyclobut-3-ene-1,2-dione?
3-tert-butyl-4-(ethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 181.23 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(ethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 58222478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).