1,3-diaminopyrrolidin-2-one

C4H9N3O — CID 20551973

IUPAC1,3-diaminopyrrolidin-2-one
SMILESNC1CCN(N)C1=O
InChIInChI=1S/C4H9N3O/c5-3-1-2-7(6)4(3)8/h3H,1-2,5-6H2
InChIKeyXZKOBYKIDZMIDO-UHFFFAOYSA-N
MW115.14 g/mol
LogP-1.58
Rot. Bonds

About 1,3-diaminopyrrolidin-2-one

1,3-diaminopyrrolidin-2-one (PubChem CID 20551973) has the molecular formula C4H9N3O and a molecular weight of 115.14 g/mol. Its IUPAC name is 1,3-diaminopyrrolidin-2-one.

Molecular Properties

Compound Name1,3-diaminopyrrolidin-2-one
PubChem CID20551973
Molecular FormulaC4H9N3O
Molecular Weight115.14 g/mol
Exact Mass115.07
IUPAC Name1,3-diaminopyrrolidin-2-one
SMILESNC1CCN(N)C1=O
InChIInChI=1S/C4H9N3O/c5-3-1-2-7(6)4(3)8/h3H,1-2,5-6H2
InChIKeyXZKOBYKIDZMIDO-UHFFFAOYSA-N
XLogP-1.58
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.14
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diaminopyrrolidin-2-one?
The IUPAC name of 1,3-diaminopyrrolidin-2-one (CID 20551973) is 1,3-diaminopyrrolidin-2-one.
What is the SMILES notation for 1,3-diaminopyrrolidin-2-one?
The canonical SMILES for 1,3-diaminopyrrolidin-2-one is NC1CCN(N)C1=O.
What is the InChIKey of 1,3-diaminopyrrolidin-2-one?
The InChIKey is XZKOBYKIDZMIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O/c5-3-1-2-7(6)4(3)8/h3H,1-2,5-6H2.
What are the key properties of 1,3-diaminopyrrolidin-2-one?
1,3-diaminopyrrolidin-2-one has a molecular weight of 115.14 g/mol, XLogP of -1.58, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diaminopyrrolidin-2-one is sourced from PubChem (CID 20551973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).