methyl N-(17-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-18-yl)carbamate
Basic information
- CAS
83935-77-7- Standard SMILES
COC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCOCCOCCOCCO2- InChIKey
MVWCEQYUVCEJIA-UHFFFAOYSA-N- Molecular formula
- C16H22N2O9
- Average molar mass
- 386.35 g/mol
- Monoisotopic mass
- 386.13253028
Names & identifiers
- Preferred name
- methyl N-(17-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-18-yl)carbamate
- IUPAC
- methyl N-(18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)carbamate
- English name
- Carbamicacid,(2,3,5,6,8,9,11,12-octahydro-16-nitro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)-,methyl ester (9CI)
- Molecular formula
- C16H22N2O9
- Molecular weight
- 386.35388
Names & synonyms
NSC36606983935-77-7methyl N-(17-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-18-yl)carbamateDTXSID50320886NSC-366069Methoxy-N-(16-nitro(1,2,3,4,5,6,7,8,9,10,11,12,13-tridecahydrobenzo[a][15]annulen-15-yl))carboxamideMethyl (16-nitro-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)carbamateReaxys ID: 5152462Carbamicacid,(2,3,5,6,8,9,11,12-octahydro-16-nitro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)-,methyl ester (9CI)
Database identifiers
- CAS
83935-77-7- PubChem CID
- 339407
- DTXSID
DTXSID50320886
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 460
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Compound notes
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