1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(4-nitrophenoxy)ethanone

HCID 2632406

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Basic information

CAS: 849511-23-5
Standard SMILES: Cc1cc(C(=O)COc2ccc([N+](=O)[O-])cc2)c(C)n1C1CC1
InChIKey: VROZZQPUKPEVGI-UHFFFAOYSA-N
Molecular formula: C17H18N2O4
Average molar mass: 314.34 g/mol
Monoisotopic mass: 314.12665706

Names & identifiers

Preferred name: 1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(4-nitrophenoxy)ethanone
IUPAC: 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(4-nitrophenoxy)ethanone

Names & synonyms

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(4-nitrophenoxy)ethanoneMLS000807096CHEMBL1540903DTXSID301321541HMS2759L21AKOS017010721849511-23-5SMR000376222Z197304231-(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-(4-nitrophenoxy)ethan-1-one

Database identifiers

CAS: 849511-23-5
PubChem CID: 2632406
DTXSID: DTXSID301321541
ChEMBL: CHEMBL1540903

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 77.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 23
Formal charge: 0
Complexity: 452

Experimental & physicochemical properties

Solubility2.2 [ug/mL] (The mean of the results at pH 7.4)

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