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

C9H11NO2 — CID 89193633

IUPAC3-methyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
SMILESCc1c(N2CCCC2)c(=O)c1=O
InChIInChI=1S/C9H11NO2/c1-6-7(9(12)8(6)11)10-4-2-3-5-10/h2-5H2,1H3
InChIKeyFOPHLMLPQCCJMH-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.19
Rot. Bonds1

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

3-methyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione (PubChem CID 89193633) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3-methyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
PubChem CID89193633
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3-methyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
SMILESCc1c(N2CCCC2)c(=O)c1=O
InChIInChI=1S/C9H11NO2/c1-6-7(9(12)8(6)11)10-4-2-3-5-10/h2-5H2,1H3
InChIKeyFOPHLMLPQCCJMH-UHFFFAOYSA-N
XLogP0.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.19
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-methyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione (CID 89193633) is 3-methyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione is Cc1c(N2CCCC2)c(=O)c1=O.
What is the InChIKey of 3-methyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
The InChIKey is FOPHLMLPQCCJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6-7(9(12)8(6)11)10-4-2-3-5-10/h2-5H2,1H3.
What are the key properties of 3-methyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
3-methyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione has a molecular weight of 165.19 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 89193633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).