1-chloro-2,2,5,5-tetramethylpyrrolidin-3-one

C8H14ClNO — CID 14241393

IUPAC1-chloro-2,2,5,5-tetramethylpyrrolidin-3-one
SMILESCC1(C)CC(=O)C(C)(C)N1Cl
InChIInChI=1S/C8H14ClNO/c1-7(2)5-6(11)8(3,4)10(7)9/h5H2,1-4H3
InChIKeyMDLBRVUOKBKUIV-UHFFFAOYSA-N
MW175.66 g/mol
LogP1.97
Rot. Bonds

About 1-chloro-2,2,5,5-tetramethylpyrrolidin-3-one

1-chloro-2,2,5,5-tetramethylpyrrolidin-3-one (PubChem CID 14241393) has the molecular formula C8H14ClNO and a molecular weight of 175.66 g/mol. Its IUPAC name is 1-chloro-2,2,5,5-tetramethylpyrrolidin-3-one.

Molecular Properties

Compound Name1-chloro-2,2,5,5-tetramethylpyrrolidin-3-one
PubChem CID14241393
Molecular FormulaC8H14ClNO
Molecular Weight175.66 g/mol
Exact Mass175.08
IUPAC Name1-chloro-2,2,5,5-tetramethylpyrrolidin-3-one
SMILESCC1(C)CC(=O)C(C)(C)N1Cl
InChIInChI=1S/C8H14ClNO/c1-7(2)5-6(11)8(3,4)10(7)9/h5H2,1-4H3
InChIKeyMDLBRVUOKBKUIV-UHFFFAOYSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,5,5-Tetramethylpyrrolidin-3-one
CID 12508987
1-Hydroxy-2,2,5,5-tetramethylpyrrolidin-3-one
CID 15265416
CID 52942966
CID 52942966
1-Methoxy-2,2,5,5-tetramethylpyrrolidine-3,4-dione
CID 146169233
CID 146169311
CID 146169311
1,2,2,5-Tetramethylpyrrolidin-3-one
CID 54531339
1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3,4-dione
CID 67170396
2,2,5,5-Tetramethylpyrrolidine-3,4-dione
CID 69038766
Hydron;1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-one;chloride
CID 69047581
1-Hydroxy-2,2,5,5-tetramethylpyrrolidin-3-one;hydrochloride
CID 69256511
2,2,5,5-Tetrakis(trideuteriomethyl)pyrrolidin-3-one
CID 88524596
2,2,5,5-Tetramethyl-1-oxidopyrrolidin-3-one
CID 12678542

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,2,5,5-tetramethylpyrrolidin-3-one?
The IUPAC name of 1-chloro-2,2,5,5-tetramethylpyrrolidin-3-one (CID 14241393) is 1-chloro-2,2,5,5-tetramethylpyrrolidin-3-one.
What is the SMILES notation for 1-chloro-2,2,5,5-tetramethylpyrrolidin-3-one?
The canonical SMILES for 1-chloro-2,2,5,5-tetramethylpyrrolidin-3-one is CC1(C)CC(=O)C(C)(C)N1Cl.
What is the InChIKey of 1-chloro-2,2,5,5-tetramethylpyrrolidin-3-one?
The InChIKey is MDLBRVUOKBKUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO/c1-7(2)5-6(11)8(3,4)10(7)9/h5H2,1-4H3.
What are the key properties of 1-chloro-2,2,5,5-tetramethylpyrrolidin-3-one?
1-chloro-2,2,5,5-tetramethylpyrrolidin-3-one has a molecular weight of 175.66 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,2,5,5-tetramethylpyrrolidin-3-one is sourced from PubChem (CID 14241393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).