2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene

C20H12N2O4S — CID 172732341

IUPAC2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene
SMILESO=[N+]([O-])c1ccc2ccccc2c1Sc1c([N+](=O)[O-])ccc2ccccc12
InChIInChI=1S/C20H12N2O4S/c23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)27-20-16-8-4-2-6-14(16)10-12-18(20)22(25)26/h1-12H
InChIKeyHYTYEBZZEATPSN-UHFFFAOYSA-N
MW376.39 g/mol
LogP5.96
Rot. Bonds4

About 2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene

2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene (PubChem CID 172732341) has the molecular formula C20H12N2O4S and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene.

Molecular Properties

Compound Name2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene
PubChem CID172732341
Molecular FormulaC20H12N2O4S
Molecular Weight376.39 g/mol
Exact Mass376.05
IUPAC Name2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene
SMILESO=[N+]([O-])c1ccc2ccccc2c1Sc1c([N+](=O)[O-])ccc2ccccc12
InChIInChI=1S/C20H12N2O4S/c23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)27-20-16-8-4-2-6-14(16)10-12-18(20)22(25)26/h1-12H
InChIKeyHYTYEBZZEATPSN-UHFFFAOYSA-N
XLogP5.96
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.39
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene
CID 154253761
1-methoxy-2-nitronaphthalene
CID 10899709
1-nitronaphthalene;hydrate
CID 174470741
4-nitrophenanthrene
CID 139058403
chrysene;6-nitrochrysene
CID 161186476
1-ethoxy-2-nitronaphthalene
CID 15811705
formonitrile;1-nitronaphthalene
CID 174387830
(2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate
CID 87755782
1-isothiocyanato-2-nitronaphthalene
CID 21454493
2-(2-nitronaphthalen-1-yl)acetonitrile
CID 11321809
methane;6-nitrochrysene
CID 87770303
azanylidyneazanium;1-nitronaphthalene;chloride
CID 23454944

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene?
The IUPAC name of 2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene (CID 172732341) is 2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene.
What is the SMILES notation for 2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene?
The canonical SMILES for 2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene is O=[N+]([O-])c1ccc2ccccc2c1Sc1c([N+](=O)[O-])ccc2ccccc12.
What is the InChIKey of 2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene?
The InChIKey is HYTYEBZZEATPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O4S/c23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)27-20-16-8-4-2-6-14(16)10-12-18(20)22(25)26/h1-12H.
What are the key properties of 2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene?
2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene has a molecular weight of 376.39 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene is sourced from PubChem (CID 172732341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).