2-(2,5-dihydro-1H-pyrrol-1-yl)naphthalene-1,4-dione
Basic information
- Standard SMILES
O=C1C=C(N2CC=CC2)C(=O)c2ccccc21- InChIKey
DNVJMLQRCYIRKI-UHFFFAOYSA-N- Molecular formula
- C14H11NO2
- Average molar mass
- 225.24 g/mol
- Monoisotopic mass
- 225.07897859
Names & identifiers
- Preferred name
- 2-(2,5-dihydro-1H-pyrrol-1-yl)naphthalene-1,4-dione
- IUPAC
- 2-(2,5-dihydropyrrol-1-yl)naphthalene-1,4-dione
Names & synonyms
CHEMBL3492842-(2,5-dihydro-1H-pyrrol-1-yl)naphthalene-1,4-dioneDTXSID10877407Naphthoquinone,2-(3-pyrrolin-1yl)
Database identifiers
- PubChem CID
- 15664207
- DTXSID
DTXSID10877407- ChEMBL
CHEMBL349284- Nikkaji
- J458.153I
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 37.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 414
Experimental & physicochemical properties
LogP2.85
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Compound notes
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