N-[3-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]prop-2-enyl]acetamide

C11H11Cl3N2O2 — CID 169466120

IUPACN-[3-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C11H11Cl3N2O2/c1-7(17)15-4-2-3-8-5-9(16-6-8)10(18)11(12,13)14/h2-3,5-6,16H,4H2,1H3,(H,15,17)
InChIKeyOMLSQNGRWORQTC-UHFFFAOYSA-N
MW309.58 g/mol
LogP2.72
Rot. Bonds4

About N-[3-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]prop-2-enyl]acetamide

N-[3-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]prop-2-enyl]acetamide (PubChem CID 169466120) has the molecular formula C11H11Cl3N2O2 and a molecular weight of 309.58 g/mol. Its IUPAC name is N-[3-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]prop-2-enyl]acetamide
PubChem CID169466120
Molecular FormulaC11H11Cl3N2O2
Molecular Weight309.58 g/mol
Exact Mass307.99
IUPAC NameN-[3-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C11H11Cl3N2O2/c1-7(17)15-4-2-3-8-5-9(16-6-8)10(18)11(12,13)14/h2-3,5-6,16H,4H2,1H3,(H,15,17)
InChIKeyOMLSQNGRWORQTC-UHFFFAOYSA-N
XLogP2.72
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.58
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 169466368
4-(3-acetamidoprop-1-enyl)pyridine-2-carboxylic acid
CID 169465521
N-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide
CID 169466218
N-[3-(3,4-dimethylphenyl)prop-2-enyl]acetamide
CID 169464973
N-[3-(3-chloro-5-methylphenyl)prop-2-enyl]acetamide
CID 169464965
N-[3-(4-oxo-1H-quinolin-7-yl)prop-2-enyl]acetamide
CID 169466219
N-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl]acetamide
CID 169465232
N-[3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466074
N-[3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169465954
N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]acetamide
CID 169465580
N-[3-(4-amino-3,5-difluorophenyl)prop-2-enyl]acetamide
CID 169465509
N-[3-(5-methylthiophen-3-yl)prop-2-enyl]acetamide
CID 169464817

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]prop-2-enyl]acetamide?
The IUPAC name of N-[3-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]prop-2-enyl]acetamide (CID 169466120) is N-[3-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]prop-2-enyl]acetamide?
The canonical SMILES for N-[3-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]prop-2-enyl]acetamide is CC(=O)NCC=Cc1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1.
What is the InChIKey of N-[3-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]prop-2-enyl]acetamide?
The InChIKey is OMLSQNGRWORQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N2O2/c1-7(17)15-4-2-3-8-5-9(16-6-8)10(18)11(12,13)14/h2-3,5-6,16H,4H2,1H3,(H,15,17).
What are the key properties of N-[3-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]prop-2-enyl]acetamide?
N-[3-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]prop-2-enyl]acetamide has a molecular weight of 309.58 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]prop-2-enyl]acetamide is sourced from PubChem (CID 169466120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).