1-(2-chloropropanoyl)-4-methylpyrrolidin-2-one

C8H12ClNO2 — CID 63101131

IUPAC1-(2-chloropropanoyl)-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(C(=O)C(C)Cl)C1
InChIInChI=1S/C8H12ClNO2/c1-5-3-7(11)10(4-5)8(12)6(2)9/h5-6H,3-4H2,1-2H3
InChIKeyLFWBDYSMDGKJRZ-UHFFFAOYSA-N
MW189.64 g/mol
LogP1.01
Rot. Bonds1

About 1-(2-chloropropanoyl)-4-methylpyrrolidin-2-one

1-(2-chloropropanoyl)-4-methylpyrrolidin-2-one (PubChem CID 63101131) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is 1-(2-chloropropanoyl)-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chloropropanoyl)-4-methylpyrrolidin-2-one
PubChem CID63101131
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Name1-(2-chloropropanoyl)-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(C(=O)C(C)Cl)C1
InChIInChI=1S/C8H12ClNO2/c1-5-3-7(11)10(4-5)8(12)6(2)9/h5-6H,3-4H2,1-2H3
InChIKeyLFWBDYSMDGKJRZ-UHFFFAOYSA-N
XLogP1.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropropanoyl)-4-methylpyrrolidin-2-one?
The IUPAC name of 1-(2-chloropropanoyl)-4-methylpyrrolidin-2-one (CID 63101131) is 1-(2-chloropropanoyl)-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-chloropropanoyl)-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-(2-chloropropanoyl)-4-methylpyrrolidin-2-one is CC1CC(=O)N(C(=O)C(C)Cl)C1.
What is the InChIKey of 1-(2-chloropropanoyl)-4-methylpyrrolidin-2-one?
The InChIKey is LFWBDYSMDGKJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO2/c1-5-3-7(11)10(4-5)8(12)6(2)9/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(2-chloropropanoyl)-4-methylpyrrolidin-2-one?
1-(2-chloropropanoyl)-4-methylpyrrolidin-2-one has a molecular weight of 189.64 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropropanoyl)-4-methylpyrrolidin-2-one is sourced from PubChem (CID 63101131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).