1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one

C8H14ClNO — CID 23348641

IUPAC1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one
SMILESCC1CC(C)(C)N(CCl)C1=O
InChIInChI=1S/C8H14ClNO/c1-6-4-8(2,3)10(5-9)7(6)11/h6H,4-5H2,1-3H3
InChIKeyBGLCJWJBRNPSLR-UHFFFAOYSA-N
MW175.66 g/mol
LogP1.83
Rot. Bonds1

About 1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one

1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one (PubChem CID 23348641) has the molecular formula C8H14ClNO and a molecular weight of 175.66 g/mol. Its IUPAC name is 1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one
PubChem CID23348641
Molecular FormulaC8H14ClNO
Molecular Weight175.66 g/mol
Exact Mass175.08
IUPAC Name1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one
SMILESCC1CC(C)(C)N(CCl)C1=O
InChIInChI=1S/C8H14ClNO/c1-6-4-8(2,3)10(5-9)7(6)11/h6H,4-5H2,1-3H3
InChIKeyBGLCJWJBRNPSLR-UHFFFAOYSA-N
XLogP1.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one?
The IUPAC name of 1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one (CID 23348641) is 1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one.
What is the SMILES notation for 1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one?
The canonical SMILES for 1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one is CC1CC(C)(C)N(CCl)C1=O.
What is the InChIKey of 1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one?
The InChIKey is BGLCJWJBRNPSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO/c1-6-4-8(2,3)10(5-9)7(6)11/h6H,4-5H2,1-3H3.
What are the key properties of 1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one?
1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one has a molecular weight of 175.66 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one is sourced from PubChem (CID 23348641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).