1-[3-(methylamino)propyl]pyrrole-2,5-dione

C8H12N2O2 — CID 20666020

IUPAC1-[3-(methylamino)propyl]pyrrole-2,5-dione
SMILESCNCCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H12N2O2/c1-9-5-2-6-10-7(11)3-4-8(10)12/h3-4,9H,2,5-6H2,1H3
InChIKeyPDQNRTIHBDVHRF-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.48
Rot. Bonds4

About 1-[3-(methylamino)propyl]pyrrole-2,5-dione

1-[3-(methylamino)propyl]pyrrole-2,5-dione (PubChem CID 20666020) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-[3-(methylamino)propyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(methylamino)propyl]pyrrole-2,5-dione
PubChem CID20666020
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-[3-(methylamino)propyl]pyrrole-2,5-dione
SMILESCNCCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H12N2O2/c1-9-5-2-6-10-7(11)3-4-8(10)12/h3-4,9H,2,5-6H2,1H3
InChIKeyPDQNRTIHBDVHRF-UHFFFAOYSA-N
XLogP-0.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.48
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-[3-(methylamino)propyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-(methylamino)propyl]pyrrole-2,5-dione (CID 20666020) is 1-[3-(methylamino)propyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(methylamino)propyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(methylamino)propyl]pyrrole-2,5-dione is CNCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[3-(methylamino)propyl]pyrrole-2,5-dione?
The InChIKey is PDQNRTIHBDVHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-9-5-2-6-10-7(11)3-4-8(10)12/h3-4,9H,2,5-6H2,1H3.
What are the key properties of 1-[3-(methylamino)propyl]pyrrole-2,5-dione?
1-[3-(methylamino)propyl]pyrrole-2,5-dione has a molecular weight of 168.20 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)propyl]pyrrole-2,5-dione is sourced from PubChem (CID 20666020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).