Compound 87-305

Substructure search Find similar structures

Basic information

CAS: 117648-83-6
Standard SMILES: COC(=O)c1c(-c2cc(OC)c(OC)cc2[N+](=O)[O-])cn(C)c1C
InChIKey: FJAXEHSRPNTENB-UHFFFAOYSA-N
Molecular formula: C16H18N2O6
Average molar mass: 334.32 g/mol
Monoisotopic mass: 334.1164863

Names & identifiers

Preferred name: Compound 87-305
IUPAC: methyl 4-(4,5-dimethoxy-2-nitrophenyl)-1,2-dimethylpyrrole-3-carboxylate
English name: methyl 4-(4,5-dimethoxy-2-nitro-phenyl)-1,2-dimethyl-pyrrole-3-carboxy late
Molecular formula: C16H18N2O6
Molecular weight: 0

Names & synonyms

Compound 87-305117648-83-6DTXSID50151854RefChem:127653DTXCID50743451,2-Dimethyl-3-methoxycarbonyl-4-(2-nitro-4,5-dimethoxyphenyl)pyrroleMethyl 4-(4,5-dimethoxy-2-nitrophenyl)-1,2-dimethyl-1H-pyrrole-3-carboxylate1H-Pyrrole-3-carboxylic acid, 4-(4,5-dimethoxy-2-nitrophenyl)-1,2-dimethyl-, methyl esterNSC615472NSC-615472methyl 4-(4,5-dimethoxy-2-nitro-phenyl)-1,2-dimethyl-pyrrole-3-carboxy late

Database identifiers

CAS: 117648-83-6
PubChem CID: 357283
DTXSID: DTXSID50151854

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 95.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 24
Formal charge: 0
Complexity: 468

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…