4-Methoxycarbonyl-3-nitrophenyl isothiocyanate
Basic information
- Standard SMILES
COC(=O)c1ccc(N=C=S)cc1[N+](=O)[O-]- InChIKey
ZFDOPUXUVXPLEQ-UHFFFAOYSA-N- Molecular formula
- C9H6N2O4S
- Average molar mass
- 238.22 g/mol
Names & identifiers
- Preferred name
- 4-Methoxycarbonyl-3-nitrophenyl isothiocyanate
- IUPAC
- methyl 4-isothiocyanato-2-nitrobenzoate
Names & synonyms
SCHEMBL1483319ZFDOPUXUVXPLEQ-UHFFFAOYSA-N4-methoxycarbonyl-3-nitrophenyl isothiocyanate
Database identifiers
- PubChem CID
- 86014591
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 335
Related reactions
6 records
Compound notes
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