3,7-dinitrophenoxathiine

C12H6N2O5S — CID 24973293

IUPAC3,7-dinitrophenoxathiine
SMILESO=[N+]([O-])c1ccc2c(c1)Oc1cc([N+](=O)[O-])ccc1S2
InChIInChI=1S/C12H6N2O5S/c15-13(16)7-1-3-11-9(5-7)19-10-6-8(14(17)18)2-4-12(10)20-11/h1-6H
InChIKeyWEEVLRFUMVEWLK-UHFFFAOYSA-N
MW290.26 g/mol
LogP3.76
Rot. Bonds2

About 3,7-dinitrophenoxathiine

3,7-dinitrophenoxathiine (PubChem CID 24973293) has the molecular formula C12H6N2O5S and a molecular weight of 290.26 g/mol. Its IUPAC name is 3,7-dinitrophenoxathiine.

Molecular Properties

Compound Name3,7-dinitrophenoxathiine
PubChem CID24973293
Molecular FormulaC12H6N2O5S
Molecular Weight290.26 g/mol
Exact Mass290.00
IUPAC Name3,7-dinitrophenoxathiine
SMILESO=[N+]([O-])c1ccc2c(c1)Oc1cc([N+](=O)[O-])ccc1S2
InChIInChI=1S/C12H6N2O5S/c15-13(16)7-1-3-11-9(5-7)19-10-6-8(14(17)18)2-4-12(10)20-11/h1-6H
InChIKeyWEEVLRFUMVEWLK-UHFFFAOYSA-N
XLogP3.76
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate
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29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
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7-chloro-10-methyl-2-nitrophenothiazine
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2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde
CID 87892284
3,7-bis(4-nitrophenyl)-10H-phenothiazine
CID 122381288
6-nitro-3H-1-benzothiophen-2-one
CID 161308768
5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione
CID 66557023

Frequently Asked Questions

What is the IUPAC name of 3,7-dinitrophenoxathiine?
The IUPAC name of 3,7-dinitrophenoxathiine (CID 24973293) is 3,7-dinitrophenoxathiine.
What is the SMILES notation for 3,7-dinitrophenoxathiine?
The canonical SMILES for 3,7-dinitrophenoxathiine is O=[N+]([O-])c1ccc2c(c1)Oc1cc([N+](=O)[O-])ccc1S2.
What is the InChIKey of 3,7-dinitrophenoxathiine?
The InChIKey is WEEVLRFUMVEWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O5S/c15-13(16)7-1-3-11-9(5-7)19-10-6-8(14(17)18)2-4-12(10)20-11/h1-6H.
What are the key properties of 3,7-dinitrophenoxathiine?
3,7-dinitrophenoxathiine has a molecular weight of 290.26 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dinitrophenoxathiine is sourced from PubChem (CID 24973293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).