2-chloro-1-(2,2,5,5-tetramethylpyrrol-1-yl)ethanone

C10H16ClNO — CID 45080975

IUPAC2-chloro-1-(2,2,5,5-tetramethylpyrrol-1-yl)ethanone
SMILESCC1(C)C=CC(C)(C)N1C(=O)CCl
InChIInChI=1S/C10H16ClNO/c1-9(2)5-6-10(3,4)12(9)8(13)7-11/h5-6H,7H2,1-4H3
InChIKeyJHCJFCYTMUKOBD-UHFFFAOYSA-N
MW201.70 g/mol
LogP2.18
Rot. Bonds1

About 2-chloro-1-(2,2,5,5-tetramethylpyrrol-1-yl)ethanone

2-chloro-1-(2,2,5,5-tetramethylpyrrol-1-yl)ethanone (PubChem CID 45080975) has the molecular formula C10H16ClNO and a molecular weight of 201.70 g/mol. Its IUPAC name is 2-chloro-1-(2,2,5,5-tetramethylpyrrol-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2,2,5,5-tetramethylpyrrol-1-yl)ethanone
PubChem CID45080975
Molecular FormulaC10H16ClNO
Molecular Weight201.70 g/mol
Exact Mass201.09
IUPAC Name2-chloro-1-(2,2,5,5-tetramethylpyrrol-1-yl)ethanone
SMILESCC1(C)C=CC(C)(C)N1C(=O)CCl
InChIInChI=1S/C10H16ClNO/c1-9(2)5-6-10(3,4)12(9)8(13)7-11/h5-6H,7H2,1-4H3
InChIKeyJHCJFCYTMUKOBD-UHFFFAOYSA-N
XLogP2.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,2,5,5-tetramethylpyrrol-1-yl)ethanone?
The IUPAC name of 2-chloro-1-(2,2,5,5-tetramethylpyrrol-1-yl)ethanone (CID 45080975) is 2-chloro-1-(2,2,5,5-tetramethylpyrrol-1-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2,2,5,5-tetramethylpyrrol-1-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2,2,5,5-tetramethylpyrrol-1-yl)ethanone is CC1(C)C=CC(C)(C)N1C(=O)CCl.
What is the InChIKey of 2-chloro-1-(2,2,5,5-tetramethylpyrrol-1-yl)ethanone?
The InChIKey is JHCJFCYTMUKOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO/c1-9(2)5-6-10(3,4)12(9)8(13)7-11/h5-6H,7H2,1-4H3.
What are the key properties of 2-chloro-1-(2,2,5,5-tetramethylpyrrol-1-yl)ethanone?
2-chloro-1-(2,2,5,5-tetramethylpyrrol-1-yl)ethanone has a molecular weight of 201.70 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,2,5,5-tetramethylpyrrol-1-yl)ethanone is sourced from PubChem (CID 45080975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).