2-(2-iminopyrrolidin-1-yl)-1-phenylethanone

C12H14N2O — CID 4263801

IUPAC2-(2-iminopyrrolidin-1-yl)-1-phenylethanone
SMILES[H]/N=C1\CCCN1CC(=O)c1ccccc1
InChIInChI=1S/C12H14N2O/c13-12-7-4-8-14(12)9-11(15)10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2/b13-12+
InChIKeyLALUEFFAHKMEHB-OUKQBFOZSA-N
MW202.26 g/mol
LogP1.94
Rot. Bonds3

About 2-(2-iminopyrrolidin-1-yl)-1-phenylethanone

2-(2-iminopyrrolidin-1-yl)-1-phenylethanone (PubChem CID 4263801) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-(2-iminopyrrolidin-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2-iminopyrrolidin-1-yl)-1-phenylethanone
PubChem CID4263801
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name2-(2-iminopyrrolidin-1-yl)-1-phenylethanone
SMILES[H]/N=C1\CCCN1CC(=O)c1ccccc1
InChIInChI=1S/C12H14N2O/c13-12-7-4-8-14(12)9-11(15)10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2/b13-12+
InChIKeyLALUEFFAHKMEHB-OUKQBFOZSA-N
XLogP1.94
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iminopyrrolidin-1-yl)-1-phenylethanone?
The IUPAC name of 2-(2-iminopyrrolidin-1-yl)-1-phenylethanone (CID 4263801) is 2-(2-iminopyrrolidin-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(2-iminopyrrolidin-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(2-iminopyrrolidin-1-yl)-1-phenylethanone is [H]/N=C1\CCCN1CC(=O)c1ccccc1.
What is the InChIKey of 2-(2-iminopyrrolidin-1-yl)-1-phenylethanone?
The InChIKey is LALUEFFAHKMEHB-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H14N2O/c13-12-7-4-8-14(12)9-11(15)10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2/b13-12+.
What are the key properties of 2-(2-iminopyrrolidin-1-yl)-1-phenylethanone?
2-(2-iminopyrrolidin-1-yl)-1-phenylethanone has a molecular weight of 202.26 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iminopyrrolidin-1-yl)-1-phenylethanone is sourced from PubChem (CID 4263801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).