5-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-one

C12H13Cl2NO — CID 3024923

IUPAC5-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-one
SMILESCC1CC(Cc2ccc(Cl)cc2Cl)NC1=O
InChIInChI=1S/C12H13Cl2NO/c1-7-4-10(15-12(7)16)5-8-2-3-9(13)6-11(8)14/h2-3,6-7,10H,4-5H2,1H3,(H,15,16)
InChIKeyIXBXAPUGOAMNBY-UHFFFAOYSA-N
MW258.15 g/mol
LogP3.06
Rot. Bonds2

About 5-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-one

5-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-one (PubChem CID 3024923) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-one
PubChem CID3024923
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name5-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-one
SMILESCC1CC(Cc2ccc(Cl)cc2Cl)NC1=O
InChIInChI=1S/C12H13Cl2NO/c1-7-4-10(15-12(7)16)5-8-2-3-9(13)6-11(8)14/h2-3,6-7,10H,4-5H2,1H3,(H,15,16)
InChIKeyIXBXAPUGOAMNBY-UHFFFAOYSA-N
XLogP3.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-one?
The IUPAC name of 5-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-one (CID 3024923) is 5-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-one?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-one is CC1CC(Cc2ccc(Cl)cc2Cl)NC1=O.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-one?
The InChIKey is IXBXAPUGOAMNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c1-7-4-10(15-12(7)16)5-8-2-3-9(13)6-11(8)14/h2-3,6-7,10H,4-5H2,1H3,(H,15,16).
What are the key properties of 5-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-one?
5-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-one has a molecular weight of 258.15 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 3024923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).