1-(3-chloropropyl)pyrrolidin-2-one

C7H12ClNO — CID 11105662

IUPAC1-(3-chloropropyl)pyrrolidin-2-one
SMILESO=C1CCCN1CCCCl
InChIInChI=1S/C7H12ClNO/c8-4-2-6-9-5-1-3-7(9)10/h1-6H2
InChIKeyLNLIBBYAXDZTNJ-UHFFFAOYSA-N
MW161.63 g/mol
LogP1.24
Rot. Bonds3

About 1-(3-chloropropyl)pyrrolidin-2-one

1-(3-chloropropyl)pyrrolidin-2-one (PubChem CID 11105662) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is 1-(3-chloropropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-chloropropyl)pyrrolidin-2-one
PubChem CID11105662
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name1-(3-chloropropyl)pyrrolidin-2-one
SMILESO=C1CCCN1CCCCl
InChIInChI=1S/C7H12ClNO/c8-4-2-6-9-5-1-3-7(9)10/h1-6H2
InChIKeyLNLIBBYAXDZTNJ-UHFFFAOYSA-N
XLogP1.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-chloropropyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-chloropropyl)pyrrolidin-2-one (CID 11105662) is 1-(3-chloropropyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-chloropropyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-chloropropyl)pyrrolidin-2-one is O=C1CCCN1CCCCl.
What is the InChIKey of 1-(3-chloropropyl)pyrrolidin-2-one?
The InChIKey is LNLIBBYAXDZTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO/c8-4-2-6-9-5-1-3-7(9)10/h1-6H2.
What are the key properties of 1-(3-chloropropyl)pyrrolidin-2-one?
1-(3-chloropropyl)pyrrolidin-2-one has a molecular weight of 161.63 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)pyrrolidin-2-one is sourced from PubChem (CID 11105662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).