8-(3-nitrophenyl)-7H-purin-6-amine
Basic information
- CAS
17659-57-3- Standard SMILES
Nc1ncnc2nc(-c3cccc([N+](=O)[O-])c3)[nH]c12- InChIKey
GVLCJBHCKGEKAZ-UHFFFAOYSA-N- Molecular formula
- C11H8N6O2
- Average molar mass
- 256.22 g/mol
- Monoisotopic mass
- 256.07087352
Names & identifiers
- Preferred name
- 8-(3-nitrophenyl)-7H-purin-6-amine
- IUPAC
- 8-(3-nitrophenyl)-7H-purin-6-amine
Names & synonyms
17659-57-3NSC 2115958-(3-nitrophenyl)-7H-purin-6-amineNSC211595DTXSID70391215NSC-211595
Database identifiers
- CAS
17659-57-3- PubChem CID
- 3300352
- DTXSID
DTXSID70391215- Nikkaji
- J1.557.137C
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 349
Experimental & physicochemical properties
LogP1.93
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Compound notes
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