4-(3-chloropropyl)pyrrolidin-3-one;ethyl formate

C10H18ClNO3 — CID 175195273

IUPAC4-(3-chloropropyl)pyrrolidin-3-one;ethyl formate
SMILESCCOC=O.O=C1CNCC1CCCCl
InChIInChI=1S/C7H12ClNO.C3H6O2/c8-3-1-2-6-4-9-5-7(6)10;1-2-5-3-4/h6,9H,1-5H2;3H,2H2,1H3
InChIKeyKDXBJFFKMXOQRL-UHFFFAOYSA-N
MW235.71 g/mol
LogP0.97
Rot. Bonds5

About 4-(3-chloropropyl)pyrrolidin-3-one;ethyl formate

4-(3-chloropropyl)pyrrolidin-3-one;ethyl formate (PubChem CID 175195273) has the molecular formula C10H18ClNO3 and a molecular weight of 235.71 g/mol. Its IUPAC name is 4-(3-chloropropyl)pyrrolidin-3-one;ethyl formate.

Molecular Properties

Compound Name4-(3-chloropropyl)pyrrolidin-3-one;ethyl formate
PubChem CID175195273
Molecular FormulaC10H18ClNO3
Molecular Weight235.71 g/mol
Exact Mass235.10
IUPAC Name4-(3-chloropropyl)pyrrolidin-3-one;ethyl formate
SMILESCCOC=O.O=C1CNCC1CCCCl
InChIInChI=1S/C7H12ClNO.C3H6O2/c8-3-1-2-6-4-9-5-7(6)10;1-2-5-3-4/h6,9H,1-5H2;3H,2H2,1H3
InChIKeyKDXBJFFKMXOQRL-UHFFFAOYSA-N
XLogP0.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Chloropropyl)pyrrolidin-3-one;propanoic acid
CID 175180139
4-(3-Chloropropyl)pyrrolidin-3-one;formic acid
CID 175490758

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)pyrrolidin-3-one;ethyl formate?
The IUPAC name of 4-(3-chloropropyl)pyrrolidin-3-one;ethyl formate (CID 175195273) is 4-(3-chloropropyl)pyrrolidin-3-one;ethyl formate.
What is the SMILES notation for 4-(3-chloropropyl)pyrrolidin-3-one;ethyl formate?
The canonical SMILES for 4-(3-chloropropyl)pyrrolidin-3-one;ethyl formate is CCOC=O.O=C1CNCC1CCCCl.
What is the InChIKey of 4-(3-chloropropyl)pyrrolidin-3-one;ethyl formate?
The InChIKey is KDXBJFFKMXOQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO.C3H6O2/c8-3-1-2-6-4-9-5-7(6)10;1-2-5-3-4/h6,9H,1-5H2;3H,2H2,1H3.
What are the key properties of 4-(3-chloropropyl)pyrrolidin-3-one;ethyl formate?
4-(3-chloropropyl)pyrrolidin-3-one;ethyl formate has a molecular weight of 235.71 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)pyrrolidin-3-one;ethyl formate is sourced from PubChem (CID 175195273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).