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

C12H17NO2 — CID 101139112

IUPAC3-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
SMILESCCCCc1c(N2CCCC2)c(=O)c1=O
InChIInChI=1S/C12H17NO2/c1-2-3-6-9-10(12(15)11(9)14)13-7-4-5-8-13/h2-8H2,1H3
InChIKeyCOZGXIBZCCVADH-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.23
Rot. Bonds4

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

3-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione (PubChem CID 101139112) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
PubChem CID101139112
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
SMILESCCCCc1c(N2CCCC2)c(=O)c1=O
InChIInChI=1S/C12H17NO2/c1-2-3-6-9-10(12(15)11(9)14)13-7-4-5-8-13/h2-8H2,1H3
InChIKeyCOZGXIBZCCVADH-UHFFFAOYSA-N
XLogP1.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione (CID 101139112) is 3-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione is CCCCc1c(N2CCCC2)c(=O)c1=O.
What is the InChIKey of 3-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
The InChIKey is COZGXIBZCCVADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-3-6-9-10(12(15)11(9)14)13-7-4-5-8-13/h2-8H2,1H3.
What are the key properties of 3-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
3-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione has a molecular weight of 207.27 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 101139112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).