4-(3-chloropropyl)pyrrolidin-3-one;formic acid

C8H14ClNO3 — CID 175490758

IUPAC4-(3-chloropropyl)pyrrolidin-3-one;formic acid
SMILESO=C1CNCC1CCCCl.O=CO
InChIInChI=1S/C7H12ClNO.CH2O2/c8-3-1-2-6-4-9-5-7(6)10;2-1-3/h6,9H,1-5H2;1H,(H,2,3)
InChIKeyDFVHJDBWGLECFQ-UHFFFAOYSA-N
MW207.66 g/mol
LogP0.49
Rot. Bonds3

About 4-(3-chloropropyl)pyrrolidin-3-one;formic acid

4-(3-chloropropyl)pyrrolidin-3-one;formic acid (PubChem CID 175490758) has the molecular formula C8H14ClNO3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 4-(3-chloropropyl)pyrrolidin-3-one;formic acid.

Molecular Properties

Compound Name4-(3-chloropropyl)pyrrolidin-3-one;formic acid
PubChem CID175490758
Molecular FormulaC8H14ClNO3
Molecular Weight207.66 g/mol
Exact Mass207.07
IUPAC Name4-(3-chloropropyl)pyrrolidin-3-one;formic acid
SMILESO=C1CNCC1CCCCl.O=CO
InChIInChI=1S/C7H12ClNO.CH2O2/c8-3-1-2-6-4-9-5-7(6)10;2-1-3/h6,9H,1-5H2;1H,(H,2,3)
InChIKeyDFVHJDBWGLECFQ-UHFFFAOYSA-N
XLogP0.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;ethyl formate
CID 175195273

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)pyrrolidin-3-one;formic acid?
The IUPAC name of 4-(3-chloropropyl)pyrrolidin-3-one;formic acid (CID 175490758) is 4-(3-chloropropyl)pyrrolidin-3-one;formic acid.
What is the SMILES notation for 4-(3-chloropropyl)pyrrolidin-3-one;formic acid?
The canonical SMILES for 4-(3-chloropropyl)pyrrolidin-3-one;formic acid is O=C1CNCC1CCCCl.O=CO.
What is the InChIKey of 4-(3-chloropropyl)pyrrolidin-3-one;formic acid?
The InChIKey is DFVHJDBWGLECFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO.CH2O2/c8-3-1-2-6-4-9-5-7(6)10;2-1-3/h6,9H,1-5H2;1H,(H,2,3).
What are the key properties of 4-(3-chloropropyl)pyrrolidin-3-one;formic acid?
4-(3-chloropropyl)pyrrolidin-3-one;formic acid has a molecular weight of 207.66 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)pyrrolidin-3-one;formic acid is sourced from PubChem (CID 175490758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).