2-Azabenzo(b)pyrene
Basic information
- CAS
189-90-2- Standard SMILES
c1ccc2c(c1)cc1ccc3cncc4ccc2c1c34- InChIKey
MKUUPBYYJLEMHD-UHFFFAOYSA-N- Molecular formula
- C19H11N
- Average molar mass
- 253.3 g/mol
- Monoisotopic mass
- 253.08914936
Names & identifiers
- Preferred name
- 2-Azabenzo(b)pyrene
- IUPAC
- 14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12,14,16(20),17-decaene
Names & synonyms
2-AZABENZO(B)PYRENE189-90-22-azabenzo[b]pyreneRefChem:256117Anthra[2,1,9-def]isoquinolineDTXSID70940404
Database identifiers
- CAS
189-90-2- PubChem CID
- 9109
- DTXSID
DTXSID70940404- Nikkaji
- J1.557.837H
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 12.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 378
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Compound notes
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