3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-2,5-dione

C10H17N3O2 — CID 43635976

IUPAC3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(N2CCCNCC2)C1=O
InChIInChI=1S/C10H17N3O2/c1-12-9(14)7-8(10(12)15)13-5-2-3-11-4-6-13/h8,11H,2-7H2,1H3
InChIKeyXBTSBTLHTHMMSJ-UHFFFAOYSA-N
MW211.26 g/mol
LogP-0.96
Rot. Bonds1

About 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-2,5-dione

3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-2,5-dione (PubChem CID 43635976) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-2,5-dione
PubChem CID43635976
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(N2CCCNCC2)C1=O
InChIInChI=1S/C10H17N3O2/c1-12-9(14)7-8(10(12)15)13-5-2-3-11-4-6-13/h8,11H,2-7H2,1H3
InChIKeyXBTSBTLHTHMMSJ-UHFFFAOYSA-N
XLogP-0.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-2,5-dione (CID 43635976) is 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-2,5-dione is CN1C(=O)CC(N2CCCNCC2)C1=O.
What is the InChIKey of 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-2,5-dione?
The InChIKey is XBTSBTLHTHMMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-12-9(14)7-8(10(12)15)13-5-2-3-11-4-6-13/h8,11H,2-7H2,1H3.
What are the key properties of 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-2,5-dione?
3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-2,5-dione has a molecular weight of 211.26 g/mol, XLogP of -0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 43635976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).