methane;6-nitrochrysene

C19H15NO2 — CID 87770303

IUPACmethane;6-nitrochrysene
SMILESC.O=[N+]([O-])c1cc2c3ccccc3ccc2c2ccccc12
InChIInChI=1S/C18H11NO2.CH4/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;1H4
InChIKeyGSWCOIPXONKSEK-UHFFFAOYSA-N
MW289.33 g/mol
LogP5.69
Rot. Bonds1

About methane;6-nitrochrysene

methane;6-nitrochrysene (PubChem CID 87770303) has the molecular formula C19H15NO2 and a molecular weight of 289.33 g/mol. Its IUPAC name is methane;6-nitrochrysene.

Molecular Properties

Compound Namemethane;6-nitrochrysene
PubChem CID87770303
Molecular FormulaC19H15NO2
Molecular Weight289.33 g/mol
Exact Mass289.11
IUPAC Namemethane;6-nitrochrysene
SMILESC.O=[N+]([O-])c1cc2c3ccccc3ccc2c2ccccc12
InChIInChI=1S/C18H11NO2.CH4/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;1H4
InChIKeyGSWCOIPXONKSEK-UHFFFAOYSA-N
XLogP5.69
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.33
LogP ≤ 55.69
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

chrysene;6-nitrochrysene
CID 161186476
2-nitrobenzo[f]chromen-3-one
CID 13399886
1-nitronaphthalene;hydrate
CID 174470741
4-nitrophenanthrene
CID 139058403
5,8-dinitrobenzo[e]pyrene
CID 134693676
2,4-dinitronaphthalene-1-thiol
CID 163754778
3-bromo-1-nitronaphthalene
CID 826291
2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene
CID 172732341
1-ethoxy-2-nitronaphthalene
CID 15811705
chrysene;iron
CID 157379031
formonitrile;1-nitronaphthalene
CID 174387830
1-isothiocyanato-2-nitronaphthalene
CID 21454493

Frequently Asked Questions

What is the IUPAC name of methane;6-nitrochrysene?
The IUPAC name of methane;6-nitrochrysene (CID 87770303) is methane;6-nitrochrysene.
What is the SMILES notation for methane;6-nitrochrysene?
The canonical SMILES for methane;6-nitrochrysene is C.O=[N+]([O-])c1cc2c3ccccc3ccc2c2ccccc12.
What is the InChIKey of methane;6-nitrochrysene?
The InChIKey is GSWCOIPXONKSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO2.CH4/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;1H4.
What are the key properties of methane;6-nitrochrysene?
methane;6-nitrochrysene has a molecular weight of 289.33 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;6-nitrochrysene is sourced from PubChem (CID 87770303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).