6-nitrochrysene

C18H11NO2 — CID 24121

IUPAC6-nitrochrysene
SMILESO=[N+]([O-])c1cc2c3ccccc3ccc2c2ccccc12
InChIInChI=1S/C18H11NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H
InChIKeyUAWLTQJFZUYROA-UHFFFAOYSA-N
MW273.29 g/mol
LogP5.05
Rot. Bonds1

About 6-nitrochrysene

6-nitrochrysene (PubChem CID 24121) has the molecular formula C18H11NO2 and a molecular weight of 273.29 g/mol. Its IUPAC name is 6-nitrochrysene.

Molecular Properties

Compound Name6-nitrochrysene
PubChem CID24121
Molecular FormulaC18H11NO2
Molecular Weight273.29 g/mol
Exact Mass273.08
IUPAC Name6-nitrochrysene
SMILESO=[N+]([O-])c1cc2c3ccccc3ccc2c2ccccc12
InChIInChI=1S/C18H11NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H
InChIKeyUAWLTQJFZUYROA-UHFFFAOYSA-N
XLogP5.05
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.29
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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_3', 'substructure': 'N/A'}

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Related Compounds

5-Nitroacenaphthene
CID 11769
1-Nitropyrene
CID 21694
1-Nitronaphthalene
CID 6849
6-Nitrobenzo(a)pyrene
CID 44374
3-Nitrofluoranthene
CID 13462
1,6-Dinitropyrene
CID 39184
1,8-Dinitropyrene
CID 39185
1,3-Dinitropyrene
CID 53230
4-Nitropyrene
CID 62134
1-Aminopyrene
CID 15352
3-Nitrobenzo(a)pyrene
CID 50961
1-Nitrobenzo(a)pyrene
CID 50958

Frequently Asked Questions

What is the IUPAC name of 6-nitrochrysene?
The IUPAC name of 6-nitrochrysene (CID 24121) is 6-nitrochrysene.
What is the SMILES notation for 6-nitrochrysene?
The canonical SMILES for 6-nitrochrysene is O=[N+]([O-])c1cc2c3ccccc3ccc2c2ccccc12.
What is the InChIKey of 6-nitrochrysene?
The InChIKey is UAWLTQJFZUYROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H.
What are the key properties of 6-nitrochrysene?
6-nitrochrysene has a molecular weight of 273.29 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrochrysene is sourced from PubChem (CID 24121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).