2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone

C11H12ClN3O — CID 63563181

IUPAC2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ncc[nH]1
InChIInChI=1S/C11H12ClN3O/c1-7-5-9(10(16)6-12)8(2)15(7)11-13-3-4-14-11/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyLYJIHBRGAMZZCX-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.24
Rot. Bonds3

About 2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone

2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 63563181) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID63563181
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ncc[nH]1
InChIInChI=1S/C11H12ClN3O/c1-7-5-9(10(16)6-12)8(2)15(7)11-13-3-4-14-11/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyLYJIHBRGAMZZCX-UHFFFAOYSA-N
XLogP2.24
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 63563181) is 2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1-c1ncc[nH]1.
What is the InChIKey of 2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is LYJIHBRGAMZZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-7-5-9(10(16)6-12)8(2)15(7)11-13-3-4-14-11/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 237.69 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 63563181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).