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

C12H19NO2 — CID 166923255

IUPAC3-butyl-4-(butylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCNc1c(CCCC)c(=O)c1=O
InChIInChI=1S/C12H19NO2/c1-3-5-7-9-10(12(15)11(9)14)13-8-6-4-2/h13H,3-8H2,1-2H3
InChIKeyBJSDEGQSQNYSSF-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.84
Rot. Bonds7

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

3-butyl-4-(butylamino)cyclobut-3-ene-1,2-dione (PubChem CID 166923255) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-butyl-4-(butylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butyl-4-(butylamino)cyclobut-3-ene-1,2-dione
PubChem CID166923255
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-butyl-4-(butylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCNc1c(CCCC)c(=O)c1=O
InChIInChI=1S/C12H19NO2/c1-3-5-7-9-10(12(15)11(9)14)13-8-6-4-2/h13H,3-8H2,1-2H3
InChIKeyBJSDEGQSQNYSSF-UHFFFAOYSA-N
XLogP1.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-butyl-4-(butylamino)cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(butylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butyl-4-(butylamino)cyclobut-3-ene-1,2-dione (CID 166923255) is 3-butyl-4-(butylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butyl-4-(butylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butyl-4-(butylamino)cyclobut-3-ene-1,2-dione is CCCCNc1c(CCCC)c(=O)c1=O.
What is the InChIKey of 3-butyl-4-(butylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is BJSDEGQSQNYSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-5-7-9-10(12(15)11(9)14)13-8-6-4-2/h13H,3-8H2,1-2H3.
What are the key properties of 3-butyl-4-(butylamino)cyclobut-3-ene-1,2-dione?
3-butyl-4-(butylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 209.29 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(butylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 166923255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).