2-oxo-3-propan-2-ylidenepyrrolidine-1-carbonyl chloride

C8H10ClNO2 — CID 20566189

IUPAC2-oxo-3-propan-2-ylidenepyrrolidine-1-carbonyl chloride
SMILESCC(C)=C1CCN(C(=O)Cl)C1=O
InChIInChI=1S/C8H10ClNO2/c1-5(2)6-3-4-10(7(6)11)8(9)12/h3-4H2,1-2H3
InChIKeyHIZJRTKUMJGVHG-UHFFFAOYSA-N
MW187.63 g/mol
LogP1.91
Rot. Bonds

About 2-oxo-3-propan-2-ylidenepyrrolidine-1-carbonyl chloride

2-oxo-3-propan-2-ylidenepyrrolidine-1-carbonyl chloride (PubChem CID 20566189) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is 2-oxo-3-propan-2-ylidenepyrrolidine-1-carbonyl chloride.

Molecular Properties

Compound Name2-oxo-3-propan-2-ylidenepyrrolidine-1-carbonyl chloride
PubChem CID20566189
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Name2-oxo-3-propan-2-ylidenepyrrolidine-1-carbonyl chloride
SMILESCC(C)=C1CCN(C(=O)Cl)C1=O
InChIInChI=1S/C8H10ClNO2/c1-5(2)6-3-4-10(7(6)11)8(9)12/h3-4H2,1-2H3
InChIKeyHIZJRTKUMJGVHG-UHFFFAOYSA-N
XLogP1.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-propan-2-ylidenepyrrolidine-1-carbonyl chloride?
The IUPAC name of 2-oxo-3-propan-2-ylidenepyrrolidine-1-carbonyl chloride (CID 20566189) is 2-oxo-3-propan-2-ylidenepyrrolidine-1-carbonyl chloride.
What is the SMILES notation for 2-oxo-3-propan-2-ylidenepyrrolidine-1-carbonyl chloride?
The canonical SMILES for 2-oxo-3-propan-2-ylidenepyrrolidine-1-carbonyl chloride is CC(C)=C1CCN(C(=O)Cl)C1=O.
What is the InChIKey of 2-oxo-3-propan-2-ylidenepyrrolidine-1-carbonyl chloride?
The InChIKey is HIZJRTKUMJGVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-5(2)6-3-4-10(7(6)11)8(9)12/h3-4H2,1-2H3.
What are the key properties of 2-oxo-3-propan-2-ylidenepyrrolidine-1-carbonyl chloride?
2-oxo-3-propan-2-ylidenepyrrolidine-1-carbonyl chloride has a molecular weight of 187.63 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-propan-2-ylidenepyrrolidine-1-carbonyl chloride is sourced from PubChem (CID 20566189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).