1-(2-chloro-2-phenylacetyl)-4-methylpyrrolidin-2-one

C13H14ClNO2 — CID 63101128

IUPAC1-(2-chloro-2-phenylacetyl)-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(C(=O)C(Cl)c2ccccc2)C1
InChIInChI=1S/C13H14ClNO2/c1-9-7-11(16)15(8-9)13(17)12(14)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
InChIKeyBTXJCWGTBGUSSA-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.36
Rot. Bonds2

About 1-(2-chloro-2-phenylacetyl)-4-methylpyrrolidin-2-one

1-(2-chloro-2-phenylacetyl)-4-methylpyrrolidin-2-one (PubChem CID 63101128) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylacetyl)-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chloro-2-phenylacetyl)-4-methylpyrrolidin-2-one
PubChem CID63101128
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name1-(2-chloro-2-phenylacetyl)-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(C(=O)C(Cl)c2ccccc2)C1
InChIInChI=1S/C13H14ClNO2/c1-9-7-11(16)15(8-9)13(17)12(14)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
InChIKeyBTXJCWGTBGUSSA-UHFFFAOYSA-N
XLogP2.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.36
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-chloro-2-phenylacetyl)-4-methylpyrrolidin-2-one?
The IUPAC name of 1-(2-chloro-2-phenylacetyl)-4-methylpyrrolidin-2-one (CID 63101128) is 1-(2-chloro-2-phenylacetyl)-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-chloro-2-phenylacetyl)-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-(2-chloro-2-phenylacetyl)-4-methylpyrrolidin-2-one is CC1CC(=O)N(C(=O)C(Cl)c2ccccc2)C1.
What is the InChIKey of 1-(2-chloro-2-phenylacetyl)-4-methylpyrrolidin-2-one?
The InChIKey is BTXJCWGTBGUSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-9-7-11(16)15(8-9)13(17)12(14)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3.
What are the key properties of 1-(2-chloro-2-phenylacetyl)-4-methylpyrrolidin-2-one?
1-(2-chloro-2-phenylacetyl)-4-methylpyrrolidin-2-one has a molecular weight of 251.71 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-phenylacetyl)-4-methylpyrrolidin-2-one is sourced from PubChem (CID 63101128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).