1,3-Diethyl 2-[1-[4-(1H-imidazol-1-yl)phenyl]-2-nitroethyl]propanedioate

HCID 3671670

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Basic information

CAS: 147471-15-6
Standard SMILES: CCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1ccc(-n2ccnc2)cc1
InChIKey: ADEQRPODJHYSKD-UHFFFAOYSA-N
Molecular formula: C18H21N3O6
Average molar mass: 375.4 g/mol
Monoisotopic mass: 375.1430354

Names & identifiers

Preferred name: 1,3-Diethyl 2-[1-[4-(1H-imidazol-1-yl)phenyl]-2-nitroethyl]propanedioate
IUPAC: diethyl 2-[1-(4-imidazol-1-ylphenyl)-2-nitroethyl]propanedioate

Names & synonyms

DTXSID1011487711,3-Diethyl 2-[1-[4-(1H-imidazol-1-yl)phenyl]-2-nitroethyl]propanedioateAKOS005108115147471-15-6Diethyl {1-[4-(1H-imidazol-1-yl)phenyl]-2-nitroethyl}propanedioate

Database identifiers

CAS: 147471-15-6
PubChem CID: 3671670
DTXSID: DTXSID101148771

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 116 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 10
Heavy atoms: 27
Formal charge: 0
Complexity: 498

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