5,8-dinitrobenzo[e]pyrene

C20H10N2O4 — CID 134693676

IUPAC5,8-dinitrobenzo[e]pyrene
SMILESO=[N+]([O-])c1cc2cccc3c4ccccc4c4c([N+](=O)[O-])ccc1c4c23
InChIInChI=1S/C20H10N2O4/c23-21(24)16-9-8-15-17(22(25)26)10-11-4-3-7-13-12-5-1-2-6-14(12)19(16)20(15)18(11)13/h1-10H
InChIKeyILNZWUSTMXEYPK-UHFFFAOYSA-N
MW342.31 g/mol
LogP5.55
Rot. Bonds2

About 5,8-dinitrobenzo[e]pyrene

5,8-dinitrobenzo[e]pyrene (PubChem CID 134693676) has the molecular formula C20H10N2O4 and a molecular weight of 342.31 g/mol. Its IUPAC name is 5,8-dinitrobenzo[e]pyrene.

Molecular Properties

Compound Name5,8-dinitrobenzo[e]pyrene
PubChem CID134693676
Molecular FormulaC20H10N2O4
Molecular Weight342.31 g/mol
Exact Mass342.06
IUPAC Name5,8-dinitrobenzo[e]pyrene
SMILESO=[N+]([O-])c1cc2cccc3c4ccccc4c4c([N+](=O)[O-])ccc1c4c23
InChIInChI=1S/C20H10N2O4/c23-21(24)16-9-8-15-17(22(25)26)10-11-4-3-7-13-12-5-1-2-6-14(12)19(16)20(15)18(11)13/h1-10H
InChIKeyILNZWUSTMXEYPK-UHFFFAOYSA-N
XLogP5.55
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.31
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

chrysene;6-nitrochrysene
CID 161186476
methane;6-nitrochrysene
CID 87770303
3-methoxy-8-nitrobenzo[c]phenanthrene
CID 10709540
4-nitrophenanthrene
CID 139058403
methane;1-nitroanthracen-9-ol
CID 21197329
1,5,9-trinitrotriphenylene
CID 86227277
1,7-dinitroperylene;bis(prop-2-enoic acid)
CID 175303481
1-nitronaphthalene;hydrate
CID 174470741
1,2,3-trinitronaphthalene
CID 22719066
4-(2-nitrophenyl)benzo[c]phenanthrene
CID 154597914
2,3-dinitrohexacene
CID 101108857
(3-nitronaphthalen-2-yl)methanol
CID 4076989

Frequently Asked Questions

What is the IUPAC name of 5,8-dinitrobenzo[e]pyrene?
The IUPAC name of 5,8-dinitrobenzo[e]pyrene (CID 134693676) is 5,8-dinitrobenzo[e]pyrene.
What is the SMILES notation for 5,8-dinitrobenzo[e]pyrene?
The canonical SMILES for 5,8-dinitrobenzo[e]pyrene is O=[N+]([O-])c1cc2cccc3c4ccccc4c4c([N+](=O)[O-])ccc1c4c23.
What is the InChIKey of 5,8-dinitrobenzo[e]pyrene?
The InChIKey is ILNZWUSTMXEYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N2O4/c23-21(24)16-9-8-15-17(22(25)26)10-11-4-3-7-13-12-5-1-2-6-14(12)19(16)20(15)18(11)13/h1-10H.
What are the key properties of 5,8-dinitrobenzo[e]pyrene?
5,8-dinitrobenzo[e]pyrene has a molecular weight of 342.31 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dinitrobenzo[e]pyrene is sourced from PubChem (CID 134693676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).