3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile

C8H13N3O — CID 60727673

IUPAC3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile
SMILESN#CCCNCC1CCC(=O)N1
InChIInChI=1S/C8H13N3O/c9-4-1-5-10-6-7-2-3-8(12)11-7/h7,10H,1-3,5-6H2,(H,11,12)
InChIKeyNSMSFTLBDWWGIA-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.23
Rot. Bonds4

About 3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile

3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile (PubChem CID 60727673) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile
PubChem CID60727673
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile
SMILESN#CCCNCC1CCC(=O)N1
InChIInChI=1S/C8H13N3O/c9-4-1-5-10-6-7-2-3-8(12)11-7/h7,10H,1-3,5-6H2,(H,11,12)
InChIKeyNSMSFTLBDWWGIA-UHFFFAOYSA-N
XLogP-0.23
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile?
The IUPAC name of 3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile (CID 60727673) is 3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile?
The canonical SMILES for 3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile is N#CCCNCC1CCC(=O)N1.
What is the InChIKey of 3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile?
The InChIKey is NSMSFTLBDWWGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c9-4-1-5-10-6-7-2-3-8(12)11-7/h7,10H,1-3,5-6H2,(H,11,12).
What are the key properties of 3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile?
3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile has a molecular weight of 167.21 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile is sourced from PubChem (CID 60727673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).