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

C10H15NO2 — CID 15370794

IUPAC3-butyl-4-(dimethylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCc1c(N(C)C)c(=O)c1=O
InChIInChI=1S/C10H15NO2/c1-4-5-6-7-8(11(2)3)10(13)9(7)12/h4-6H2,1-3H3
InChIKeyZVFQDVAPALLXOX-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.69
Rot. Bonds4

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

3-butyl-4-(dimethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 15370794) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-butyl-4-(dimethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butyl-4-(dimethylamino)cyclobut-3-ene-1,2-dione
PubChem CID15370794
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3-butyl-4-(dimethylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCc1c(N(C)C)c(=O)c1=O
InChIInChI=1S/C10H15NO2/c1-4-5-6-7-8(11(2)3)10(13)9(7)12/h4-6H2,1-3H3
InChIKeyZVFQDVAPALLXOX-UHFFFAOYSA-N
XLogP0.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
CID 10727707
1-[2-(Diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione
CID 12656680
3-(Dimethylamino)-4-methylcyclobut-3-ene-1,2-dione
CID 22952982
3-Cyclobutyl-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 57981957
3-Ethyl-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 57981977
3-Cyclopentyl-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 57982052
3-(Dimethylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 58382092
4-(Dimethylamino)-5-methylcyclopent-4-ene-1,3-dione
CID 70522361
2-(Dimethylamino)-3-ethylcyclopent-2-en-1-one
CID 71324362
2-(Dimethylamino)-3-hexylcyclopent-2-EN-1-one
CID 71324364
3-Cyclopropyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione
CID 89228559
3-(Dimethylamino)-4-pentan-3-ylcyclobut-3-ene-1,2-dione
CID 122451769

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(dimethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butyl-4-(dimethylamino)cyclobut-3-ene-1,2-dione (CID 15370794) is 3-butyl-4-(dimethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butyl-4-(dimethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butyl-4-(dimethylamino)cyclobut-3-ene-1,2-dione is CCCCc1c(N(C)C)c(=O)c1=O.
What is the InChIKey of 3-butyl-4-(dimethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is ZVFQDVAPALLXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-4-5-6-7-8(11(2)3)10(13)9(7)12/h4-6H2,1-3H3.
What are the key properties of 3-butyl-4-(dimethylamino)cyclobut-3-ene-1,2-dione?
3-butyl-4-(dimethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 181.23 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(dimethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15370794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).