3,3-dichloro-4-methylpyrrolidin-2-one

C5H7Cl2NO — CID 15408499

IUPAC3,3-dichloro-4-methylpyrrolidin-2-one
SMILESCC1CNC(=O)C1(Cl)Cl
InChIInChI=1S/C5H7Cl2NO/c1-3-2-8-4(9)5(3,6)7/h3H,2H2,1H3,(H,8,9)
InChIKeyHZZCOOMWHPRNMH-UHFFFAOYSA-N
MW168.02 g/mol
LogP0.93
Rot. Bonds

About 3,3-dichloro-4-methylpyrrolidin-2-one

3,3-dichloro-4-methylpyrrolidin-2-one (PubChem CID 15408499) has the molecular formula C5H7Cl2NO and a molecular weight of 168.02 g/mol. Its IUPAC name is 3,3-dichloro-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3,3-dichloro-4-methylpyrrolidin-2-one
PubChem CID15408499
Molecular FormulaC5H7Cl2NO
Molecular Weight168.02 g/mol
Exact Mass166.99
IUPAC Name3,3-dichloro-4-methylpyrrolidin-2-one
SMILESCC1CNC(=O)C1(Cl)Cl
InChIInChI=1S/C5H7Cl2NO/c1-3-2-8-4(9)5(3,6)7/h3H,2H2,1H3,(H,8,9)
InChIKeyHZZCOOMWHPRNMH-UHFFFAOYSA-N
XLogP0.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.02
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoro-4-methylpyrrolidin-2-one;ethane
CID 162680874
(3R,4S)-3-fluoro-3,4-dimethylpyrrolidin-2-one
CID 175917737
ethene;3-hydroxy-3,4-dimethylpyrrolidin-2-one
CID 144543085
[(3R,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 125452555
(3R,4S)-3-cyclopropyl-4-methyl-2-oxopyrrolidine-3-carbonitrile
CID 155905032
3,3-dichloro-5-propan-2-ylpiperidin-2-one
CID 130006906
5-amino-3,3-dimethylpiperidin-2-one
CID 131610906
4-ethyl-3,3-dimethylpyrrolidin-2-one
CID 144542846
(5R,9S)-9-methyl-2-azaspiro[4.4]nonan-3-one
CID 97030978
5-methyl-(213C,1,3-14N2)1,3-diazinane-2,4-dione
CID 10654245
(1S,5S)-1-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-one
CID 55299406
3,3-dichloro-4,4,6,6-tetramethylazepan-2-one
CID 117060448

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-4-methylpyrrolidin-2-one?
The IUPAC name of 3,3-dichloro-4-methylpyrrolidin-2-one (CID 15408499) is 3,3-dichloro-4-methylpyrrolidin-2-one.
What is the SMILES notation for 3,3-dichloro-4-methylpyrrolidin-2-one?
The canonical SMILES for 3,3-dichloro-4-methylpyrrolidin-2-one is CC1CNC(=O)C1(Cl)Cl.
What is the InChIKey of 3,3-dichloro-4-methylpyrrolidin-2-one?
The InChIKey is HZZCOOMWHPRNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl2NO/c1-3-2-8-4(9)5(3,6)7/h3H,2H2,1H3,(H,8,9).
What are the key properties of 3,3-dichloro-4-methylpyrrolidin-2-one?
3,3-dichloro-4-methylpyrrolidin-2-one has a molecular weight of 168.02 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-4-methylpyrrolidin-2-one is sourced from PubChem (CID 15408499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).