3-chloro-4-(chloromethyl)-1-pentylpyrrolidin-2-one

C10H17Cl2NO — CID 22765687

IUPAC3-chloro-4-(chloromethyl)-1-pentylpyrrolidin-2-one
SMILESCCCCCN1CC(CCl)C(Cl)C1=O
InChIInChI=1S/C10H17Cl2NO/c1-2-3-4-5-13-7-8(6-11)9(12)10(13)14/h8-9H,2-7H2,1H3
InChIKeyQRTCMWASMUSDJF-UHFFFAOYSA-N
MW238.16 g/mol
LogP2.48
Rot. Bonds5

About 3-chloro-4-(chloromethyl)-1-pentylpyrrolidin-2-one

3-chloro-4-(chloromethyl)-1-pentylpyrrolidin-2-one (PubChem CID 22765687) has the molecular formula C10H17Cl2NO and a molecular weight of 238.16 g/mol. Its IUPAC name is 3-chloro-4-(chloromethyl)-1-pentylpyrrolidin-2-one.

Molecular Properties

Compound Name3-chloro-4-(chloromethyl)-1-pentylpyrrolidin-2-one
PubChem CID22765687
Molecular FormulaC10H17Cl2NO
Molecular Weight238.16 g/mol
Exact Mass237.07
IUPAC Name3-chloro-4-(chloromethyl)-1-pentylpyrrolidin-2-one
SMILESCCCCCN1CC(CCl)C(Cl)C1=O
InChIInChI=1S/C10H17Cl2NO/c1-2-3-4-5-13-7-8(6-11)9(12)10(13)14/h8-9H,2-7H2,1H3
InChIKeyQRTCMWASMUSDJF-UHFFFAOYSA-N
XLogP2.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(chloromethyl)-1-pentylpyrrolidin-2-one?
The IUPAC name of 3-chloro-4-(chloromethyl)-1-pentylpyrrolidin-2-one (CID 22765687) is 3-chloro-4-(chloromethyl)-1-pentylpyrrolidin-2-one.
What is the SMILES notation for 3-chloro-4-(chloromethyl)-1-pentylpyrrolidin-2-one?
The canonical SMILES for 3-chloro-4-(chloromethyl)-1-pentylpyrrolidin-2-one is CCCCCN1CC(CCl)C(Cl)C1=O.
What is the InChIKey of 3-chloro-4-(chloromethyl)-1-pentylpyrrolidin-2-one?
The InChIKey is QRTCMWASMUSDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl2NO/c1-2-3-4-5-13-7-8(6-11)9(12)10(13)14/h8-9H,2-7H2,1H3.
What are the key properties of 3-chloro-4-(chloromethyl)-1-pentylpyrrolidin-2-one?
3-chloro-4-(chloromethyl)-1-pentylpyrrolidin-2-one has a molecular weight of 238.16 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(chloromethyl)-1-pentylpyrrolidin-2-one is sourced from PubChem (CID 22765687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).