Basic information
- CAS
101831-95-2- Standard SMILES
O=[N+]([O-])c1ccc2[nH]cc(CN3CCCCCC3)c2c1- InChIKey
ABHQIYOUVFNBEC-UHFFFAOYSA-N- Molecular formula
- C15H19N3O2
- Average molar mass
- 273.33 g/mol
- Monoisotopic mass
- 273.14772686
Names & identifiers
- Preferred name
- Indole, 3-(hexahydro-1H-azepin-1-yl)methyl-5-nitro-
- IUPAC
- 3-(azepan-1-ylmethyl)-5-nitro-1H-indole
Names & synonyms
101831-95-25-Nitro-3-(hexamethyleneiminomethyl)indoleINDOLE, 3-(HEXAHYDRO-1H-AZEPIN-1-YL)METHYL-5-NITRO-DTXSID00144231RefChem:349256DTXCID70667223-(azepan-1-ylmethyl)-5-nitro-1H-indole3-[(azepan-1-yl)methyl]-5-nitro-1H-indoleMFCD01718761F471273
Database identifiers
- CAS
101831-95-2- PubChem CID
- 58952
- DTXSID
DTXSID00144231
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 64.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 337
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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