chrysene;6-nitrochrysene

C36H23NO2 — CID 161186476

IUPACchrysene;6-nitrochrysene
SMILESO=[N+]([O-])c1cc2c3ccccc3ccc2c2ccccc12.c1ccc2c(c1)ccc1c3ccccc3ccc21
InChIInChI=1S/C18H11NO2.C18H12/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;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-11H;1-12H
InChIKeyUTDMNBWUCOERJG-UHFFFAOYSA-N
MW501.59 g/mol
LogP10.20
Rot. Bonds1

About chrysene;6-nitrochrysene

chrysene;6-nitrochrysene (PubChem CID 161186476) has the molecular formula C36H23NO2 and a molecular weight of 501.59 g/mol. Its IUPAC name is chrysene;6-nitrochrysene.

Molecular Properties

Compound Namechrysene;6-nitrochrysene
PubChem CID161186476
Molecular FormulaC36H23NO2
Molecular Weight501.59 g/mol
Exact Mass501.17
IUPAC Namechrysene;6-nitrochrysene
SMILESO=[N+]([O-])c1cc2c3ccccc3ccc2c2ccccc12.c1ccc2c(c1)ccc1c3ccccc3ccc21
InChIInChI=1S/C18H11NO2.C18H12/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;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-11H;1-12H
InChIKeyUTDMNBWUCOERJG-UHFFFAOYSA-N
XLogP10.20
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 510.20
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

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CID 87770303
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CID 13399886
1-nitronaphthalene;hydrate
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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 chrysene;6-nitrochrysene?
The IUPAC name of chrysene;6-nitrochrysene (CID 161186476) is chrysene;6-nitrochrysene.
What is the SMILES notation for chrysene;6-nitrochrysene?
The canonical SMILES for chrysene;6-nitrochrysene is O=[N+]([O-])c1cc2c3ccccc3ccc2c2ccccc12.c1ccc2c(c1)ccc1c3ccccc3ccc21.
What is the InChIKey of chrysene;6-nitrochrysene?
The InChIKey is UTDMNBWUCOERJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO2.C18H12/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;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-11H;1-12H.
What are the key properties of chrysene;6-nitrochrysene?
chrysene;6-nitrochrysene has a molecular weight of 501.59 g/mol, XLogP of 10.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chrysene;6-nitrochrysene is sourced from PubChem (CID 161186476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).