3-[3-(methylamino)propyl]pyrrole-2,5-dione

C8H12N2O2 — CID 141339272

IUPAC3-[3-(methylamino)propyl]pyrrole-2,5-dione
SMILESCNCCCC1=CC(=O)NC1=O
InChIInChI=1S/C8H12N2O2/c1-9-4-2-3-6-5-7(11)10-8(6)12/h5,9H,2-4H2,1H3,(H,10,11,12)
InChIKeyAKFLOTFBIVXSKJ-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.43
Rot. Bonds4

About 3-[3-(methylamino)propyl]pyrrole-2,5-dione

3-[3-(methylamino)propyl]pyrrole-2,5-dione (PubChem CID 141339272) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-[3-(methylamino)propyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-(methylamino)propyl]pyrrole-2,5-dione
PubChem CID141339272
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-[3-(methylamino)propyl]pyrrole-2,5-dione
SMILESCNCCCC1=CC(=O)NC1=O
InChIInChI=1S/C8H12N2O2/c1-9-4-2-3-6-5-7(11)10-8(6)12/h5,9H,2-4H2,1H3,(H,10,11,12)
InChIKeyAKFLOTFBIVXSKJ-UHFFFAOYSA-N
XLogP-0.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
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 3-[3-(methylamino)propyl]pyrrole-2,5-dione?
The IUPAC name of 3-[3-(methylamino)propyl]pyrrole-2,5-dione (CID 141339272) is 3-[3-(methylamino)propyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-(methylamino)propyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[3-(methylamino)propyl]pyrrole-2,5-dione is CNCCCC1=CC(=O)NC1=O.
What is the InChIKey of 3-[3-(methylamino)propyl]pyrrole-2,5-dione?
The InChIKey is AKFLOTFBIVXSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-9-4-2-3-6-5-7(11)10-8(6)12/h5,9H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 3-[3-(methylamino)propyl]pyrrole-2,5-dione?
3-[3-(methylamino)propyl]pyrrole-2,5-dione has a molecular weight of 168.20 g/mol, XLogP of -0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)propyl]pyrrole-2,5-dione is sourced from PubChem (CID 141339272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).