3-chloro-1-pyrrolidin-1-ylpropan-1-one

C7H12ClNO — CID 3271266

IUPAC3-chloro-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCCl)N1CCCC1
InChIInChI=1S/C7H12ClNO/c8-4-3-7(10)9-5-1-2-6-9/h1-6H2
InChIKeyOKNKNRRNPIUFFX-UHFFFAOYSA-N
MW161.63 g/mol
LogP1.24
Rot. Bonds2

About 3-chloro-1-pyrrolidin-1-ylpropan-1-one

3-chloro-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 3271266) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is 3-chloro-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-pyrrolidin-1-ylpropan-1-one
PubChem CID3271266
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name3-chloro-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCCl)N1CCCC1
InChIInChI=1S/C7H12ClNO/c8-4-3-7(10)9-5-1-2-6-9/h1-6H2
InChIKeyOKNKNRRNPIUFFX-UHFFFAOYSA-N
XLogP1.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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 3-chloro-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-chloro-1-pyrrolidin-1-ylpropan-1-one (CID 3271266) is 3-chloro-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-chloro-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-chloro-1-pyrrolidin-1-ylpropan-1-one is O=C(CCCl)N1CCCC1.
What is the InChIKey of 3-chloro-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is OKNKNRRNPIUFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO/c8-4-3-7(10)9-5-1-2-6-9/h1-6H2.
What are the key properties of 3-chloro-1-pyrrolidin-1-ylpropan-1-one?
3-chloro-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 161.63 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 3271266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).