4-(3-chloropropyl)-1-ethylpyrrolidin-3-one

C9H16ClNO — CID 175490757

IUPAC4-(3-chloropropyl)-1-ethylpyrrolidin-3-one
SMILESCCN1CC(=O)C(CCCCl)C1
InChIInChI=1S/C9H16ClNO/c1-2-11-6-8(4-3-5-10)9(12)7-11/h8H,2-7H2,1H3
InChIKeyAEAXCWHESKEGRD-UHFFFAOYSA-N
MW189.69 g/mol
LogP1.53
Rot. Bonds4

About 4-(3-chloropropyl)-1-ethylpyrrolidin-3-one

4-(3-chloropropyl)-1-ethylpyrrolidin-3-one (PubChem CID 175490757) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is 4-(3-chloropropyl)-1-ethylpyrrolidin-3-one.

Molecular Properties

Compound Name4-(3-chloropropyl)-1-ethylpyrrolidin-3-one
PubChem CID175490757
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name4-(3-chloropropyl)-1-ethylpyrrolidin-3-one
SMILESCCN1CC(=O)C(CCCCl)C1
InChIInChI=1S/C9H16ClNO/c1-2-11-6-8(4-3-5-10)9(12)7-11/h8H,2-7H2,1H3
InChIKeyAEAXCWHESKEGRD-UHFFFAOYSA-N
XLogP1.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(3-chloropropyl)-1-ethylpyrrolidin-3-one?
The IUPAC name of 4-(3-chloropropyl)-1-ethylpyrrolidin-3-one (CID 175490757) is 4-(3-chloropropyl)-1-ethylpyrrolidin-3-one.
What is the SMILES notation for 4-(3-chloropropyl)-1-ethylpyrrolidin-3-one?
The canonical SMILES for 4-(3-chloropropyl)-1-ethylpyrrolidin-3-one is CCN1CC(=O)C(CCCCl)C1.
What is the InChIKey of 4-(3-chloropropyl)-1-ethylpyrrolidin-3-one?
The InChIKey is AEAXCWHESKEGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-2-11-6-8(4-3-5-10)9(12)7-11/h8H,2-7H2,1H3.
What are the key properties of 4-(3-chloropropyl)-1-ethylpyrrolidin-3-one?
4-(3-chloropropyl)-1-ethylpyrrolidin-3-one has a molecular weight of 189.69 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-1-ethylpyrrolidin-3-one is sourced from PubChem (CID 175490757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).