6-(3-nitrophenyl)-1H-pteridine-2,4-dione
Basic information
- CAS
64233-27-8- Standard SMILES
O=c1[nH]c(=O)c2nc(-c3cccc([N+](=O)[O-])c3)cnc2[nH]1- InChIKey
MZCXDUOMEJTAQT-UHFFFAOYSA-N- Molecular formula
- C12H7N5O4
- Average molar mass
- 285.21 g/mol
- Monoisotopic mass
- 285.04980372
Names & identifiers
- Preferred name
- 6-(3-nitrophenyl)-1H-pteridine-2,4-dione
- IUPAC
- 6-(3-nitrophenyl)-1H-pteridine-2,4-dione
Names & synonyms
NSC28116664233-27-8DTXSID90314183NSC-2811666-(3-Nitrophenyl)pteridine-2,4(1H,3H)-dione
Database identifiers
- CAS
64233-27-8- PubChem CID
- 322844
- DTXSID
DTXSID90314183
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 465
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Compound notes
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