1-(3-methylidenepyrrolidin-1-yl)-2-methyliminopropan-1-one

C9H14N2O — CID 123469282

IUPAC1-(3-methylidenepyrrolidin-1-yl)-2-methyliminopropan-1-one
SMILESC=C1CCN(C(=O)/C(C)=N/C)C1
InChIInChI=1S/C9H14N2O/c1-7-4-5-11(6-7)9(12)8(2)10-3/h1,4-6H2,2-3H3/b10-8+
InChIKeyZPVUBEHQCFHXRL-CSKARUKUSA-N
MW166.22 g/mol
LogP0.87
Rot. Bonds1

About 1-(3-methylidenepyrrolidin-1-yl)-2-methyliminopropan-1-one

1-(3-methylidenepyrrolidin-1-yl)-2-methyliminopropan-1-one (PubChem CID 123469282) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(3-methylidenepyrrolidin-1-yl)-2-methyliminopropan-1-one.

Molecular Properties

Compound Name1-(3-methylidenepyrrolidin-1-yl)-2-methyliminopropan-1-one
PubChem CID123469282
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(3-methylidenepyrrolidin-1-yl)-2-methyliminopropan-1-one
SMILESC=C1CCN(C(=O)/C(C)=N/C)C1
InChIInChI=1S/C9H14N2O/c1-7-4-5-11(6-7)9(12)8(2)10-3/h1,4-6H2,2-3H3/b10-8+
InChIKeyZPVUBEHQCFHXRL-CSKARUKUSA-N
XLogP0.87
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylidenepyrrolidin-1-yl)-2-methyliminopropan-1-one?
The IUPAC name of 1-(3-methylidenepyrrolidin-1-yl)-2-methyliminopropan-1-one (CID 123469282) is 1-(3-methylidenepyrrolidin-1-yl)-2-methyliminopropan-1-one.
What is the SMILES notation for 1-(3-methylidenepyrrolidin-1-yl)-2-methyliminopropan-1-one?
The canonical SMILES for 1-(3-methylidenepyrrolidin-1-yl)-2-methyliminopropan-1-one is C=C1CCN(C(=O)/C(C)=N/C)C1.
What is the InChIKey of 1-(3-methylidenepyrrolidin-1-yl)-2-methyliminopropan-1-one?
The InChIKey is ZPVUBEHQCFHXRL-CSKARUKUSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7-4-5-11(6-7)9(12)8(2)10-3/h1,4-6H2,2-3H3/b10-8+.
What are the key properties of 1-(3-methylidenepyrrolidin-1-yl)-2-methyliminopropan-1-one?
1-(3-methylidenepyrrolidin-1-yl)-2-methyliminopropan-1-one has a molecular weight of 166.22 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylidenepyrrolidin-1-yl)-2-methyliminopropan-1-one is sourced from PubChem (CID 123469282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).