8-nitropentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene

• ChemBase ID: 156510
• Molecular Formular: C20H11NO2
• Molecular Mass: 297.30684
• Monoisotopic Mass: 297.0789786
• SMILES: c1ccc2c(c1)c1ccc3cccc4c3c1c(c2[N+](=O)[O-])cc4
• Canonical SMILES: [O-][N+](=O)c1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3
• InChI: InChI=1S/C20H11NO2/c22-21(23)20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H
• InChIKey: NMMAFYSZGOFZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-nitropentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
• IUPAC Traditional name: 8-nitropentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
• Synonyms: 6-Nitrobenzo[a]pyrene; 6-硝基苯并[a]芘

Database IDs

• CAS Number: 63041-90-7
• MDL Number: MFCD00215956
• Beilstein Number: 2472924
• PubChem SID: 24892222; 162250647
• PubChem CID: 44374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2133884
• LogD (pH = 7.4): 5.2133884
• Log P: 5.2133884
• Molar Refractivity: 90.4975 cm^3
• Polarizability: 39.15217 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Grade: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C20H11NO2

DETAILS

Sigma Aldrich - BCR311

Legal Information
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