3-ethyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione

C10H13NO2 — CID 89095635

IUPAC3-ethyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
SMILESCCc1c(N2CCCC2)c(=O)c1=O
InChIInChI=1S/C10H13NO2/c1-2-7-8(10(13)9(7)12)11-5-3-4-6-11/h2-6H2,1H3
InChIKeyYTWZAIPQSOAOFD-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.45
Rot. Bonds2

About 3-ethyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione

3-ethyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione (PubChem CID 89095635) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-ethyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
PubChem CID89095635
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-ethyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
SMILESCCc1c(N2CCCC2)c(=O)c1=O
InChIInChI=1S/C10H13NO2/c1-2-7-8(10(13)9(7)12)11-5-3-4-6-11/h2-6H2,1H3
InChIKeyYTWZAIPQSOAOFD-UHFFFAOYSA-N
XLogP0.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.45
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-Methyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
CID 18185989
2-Methyl-3-(pyrrolidin-1-yl)cyclopent-2-en-1-one
CID 13119714
3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
CID 86131843
3-Tert-butyl-4-(diethylamino)-3-cyclobutene-1,2-dione
CID 1803465
3-Methyl-2-(1-pyrrolidinyl)-2-cyclohexen-1-one
CID 15553226
2-(Diethylamino)-3-methylcyclopent-2-en-1-one
CID 18185991
3-(Dimethylamino)-4-methylcyclobut-3-ene-1,2-dione
CID 22952982
3-Methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
CID 23564124
3-Ethyl-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 57981977
3-[Methyl(propan-2-yl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 57981978
3-Tert-butyl-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 57982011
3-(Dimethylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 58382092

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione (CID 89095635) is 3-ethyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione is CCc1c(N2CCCC2)c(=O)c1=O.
What is the InChIKey of 3-ethyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
The InChIKey is YTWZAIPQSOAOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-7-8(10(13)9(7)12)11-5-3-4-6-11/h2-6H2,1H3.
What are the key properties of 3-ethyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
3-ethyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione has a molecular weight of 179.22 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 89095635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).