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

C6H10ClNO — CID 130407993

IUPAC4-(chloromethyl)-1-methylpyrrolidin-2-one
SMILESCN1CC(CCl)CC1=O
InChIInChI=1S/C6H10ClNO/c1-8-4-5(3-7)2-6(8)9/h5H,2-4H2,1H3
InChIKeyVMBJYCCSCKYRLK-UHFFFAOYSA-N
MW147.60 g/mol
LogP0.70
Rot. Bonds1

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

4-(chloromethyl)-1-methylpyrrolidin-2-one (PubChem CID 130407993) has the molecular formula C6H10ClNO and a molecular weight of 147.60 g/mol. Its IUPAC name is 4-(chloromethyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-methylpyrrolidin-2-one
PubChem CID130407993
Molecular FormulaC6H10ClNO
Molecular Weight147.60 g/mol
Exact Mass147.05
IUPAC Name4-(chloromethyl)-1-methylpyrrolidin-2-one
SMILESCN1CC(CCl)CC1=O
InChIInChI=1S/C6H10ClNO/c1-8-4-5(3-7)2-6(8)9/h5H,2-4H2,1H3
InChIKeyVMBJYCCSCKYRLK-UHFFFAOYSA-N
XLogP0.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.60
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-1-methylpyrrolidin-2-one
CID 20042790
1-(3-Chloropropyl)pyrrolidin-2-one
CID 11105662
4-Chloro-1-(pyrrolidin-1-yl)butan-1-one
CID 304079
1-(1-Chloroethyl)pyrrolidin-2-one
CID 23373920
(3R)-1-[chloro(fluoro)methyl]-3-methylpyrrolidin-2-one
CID 169994653
4-(Chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one
CID 174283236
1-(2-Chloropropyl)-2-pyrrolidinone
CID 129806257
1-[3-(Chloromethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 65715456
2-Chloro-1-(3-(fluoromethyl)pyrrolidin-1-yl)butan-1-one
CID 121200996
3-Chloro-1-(3-(fluoromethyl)pyrrolidin-1-yl)propan-1-one
CID 121200997
(2R)-2-chloro-1-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 129499235
(2R)-2-chloro-1-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 129499237

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-methylpyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-methylpyrrolidin-2-one (CID 130407993) is 4-(chloromethyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-methylpyrrolidin-2-one is CN1CC(CCl)CC1=O.
What is the InChIKey of 4-(chloromethyl)-1-methylpyrrolidin-2-one?
The InChIKey is VMBJYCCSCKYRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO/c1-8-4-5(3-7)2-6(8)9/h5H,2-4H2,1H3.
What are the key properties of 4-(chloromethyl)-1-methylpyrrolidin-2-one?
4-(chloromethyl)-1-methylpyrrolidin-2-one has a molecular weight of 147.60 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 130407993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).