1-butyl-3-(butylamino)pyrrole-2,5-dione

C12H20N2O2 — CID 4512565

IUPAC1-butyl-3-(butylamino)pyrrole-2,5-dione
SMILESCCCCNC1=CC(=O)N(CCCC)C1=O
InChIInChI=1S/C12H20N2O2/c1-3-5-7-13-10-9-11(15)14(12(10)16)8-6-4-2/h9,13H,3-8H2,1-2H3
InChIKeyODNQUCUMLYBCTF-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.43
Rot. Bonds7

About 1-butyl-3-(butylamino)pyrrole-2,5-dione

1-butyl-3-(butylamino)pyrrole-2,5-dione (PubChem CID 4512565) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-butyl-3-(butylamino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-(butylamino)pyrrole-2,5-dione
PubChem CID4512565
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-butyl-3-(butylamino)pyrrole-2,5-dione
SMILESCCCCNC1=CC(=O)N(CCCC)C1=O
InChIInChI=1S/C12H20N2O2/c1-3-5-7-13-10-9-11(15)14(12(10)16)8-6-4-2/h9,13H,3-8H2,1-2H3
InChIKeyODNQUCUMLYBCTF-UHFFFAOYSA-N
XLogP1.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(butylamino)pyrrole-2,5-dione?
The IUPAC name of 1-butyl-3-(butylamino)pyrrole-2,5-dione (CID 4512565) is 1-butyl-3-(butylamino)pyrrole-2,5-dione.
What is the SMILES notation for 1-butyl-3-(butylamino)pyrrole-2,5-dione?
The canonical SMILES for 1-butyl-3-(butylamino)pyrrole-2,5-dione is CCCCNC1=CC(=O)N(CCCC)C1=O.
What is the InChIKey of 1-butyl-3-(butylamino)pyrrole-2,5-dione?
The InChIKey is ODNQUCUMLYBCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-5-7-13-10-9-11(15)14(12(10)16)8-6-4-2/h9,13H,3-8H2,1-2H3.
What are the key properties of 1-butyl-3-(butylamino)pyrrole-2,5-dione?
1-butyl-3-(butylamino)pyrrole-2,5-dione has a molecular weight of 224.30 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(butylamino)pyrrole-2,5-dione is sourced from PubChem (CID 4512565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).