7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one

C18H8N4O6 — CID 177445127

IUPAC7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one
SMILESO=c1ccc2nc3ccc(Oc4ccc([N+](=O)[O-])c5nonc45)cc3oc-2c1
InChIInChI=1S/C18H8N4O6/c23-9-1-3-11-15(7-9)27-16-8-10(2-4-12(16)19-11)26-14-6-5-13(22(24)25)17-18(14)21-28-20-17/h1-8H
InChIKeyGUVNOCRCUQDVLA-UHFFFAOYSA-N
MW376.28 g/mol
LogP3.53
Rot. Bonds3

About 7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one

7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one (PubChem CID 177445127) has the molecular formula C18H8N4O6 and a molecular weight of 376.28 g/mol. Its IUPAC name is 7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one.

Molecular Properties

Compound Name7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one
PubChem CID177445127
Molecular FormulaC18H8N4O6
Molecular Weight376.28 g/mol
Exact Mass376.04
IUPAC Name7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one
SMILESO=c1ccc2nc3ccc(Oc4ccc([N+](=O)[O-])c5nonc45)cc3oc-2c1
InChIInChI=1S/C18H8N4O6/c23-9-1-3-11-15(7-9)27-16-8-10(2-4-12(16)19-11)26-14-6-5-13(22(24)25)17-18(14)21-28-20-17/h1-8H
InChIKeyGUVNOCRCUQDVLA-UHFFFAOYSA-N
XLogP3.53
TPSA134.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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_2', 'substructure': 'N/A'}

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Related Compounds

disodium;(7-oxophenoxazin-3-yl) phosphate
CID 171379159
[3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol
CID 79870729
7-chlorophenoxazin-3-one
CID 71114704
[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one
CID 158130403
2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione
CID 102224211
7-oxophenoxazine-3-carboxamide
CID 67872147
3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine
CID 62348820
7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one
CID 177394677
methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate
CID 176797652
7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one
CID 157403825
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274

Frequently Asked Questions

What is the IUPAC name of 7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one?
The IUPAC name of 7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one (CID 177445127) is 7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one.
What is the SMILES notation for 7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one?
The canonical SMILES for 7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one is O=c1ccc2nc3ccc(Oc4ccc([N+](=O)[O-])c5nonc45)cc3oc-2c1.
What is the InChIKey of 7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one?
The InChIKey is GUVNOCRCUQDVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8N4O6/c23-9-1-3-11-15(7-9)27-16-8-10(2-4-12(16)19-11)26-14-6-5-13(22(24)25)17-18(14)21-28-20-17/h1-8H.
What are the key properties of 7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one?
7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one has a molecular weight of 376.28 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one is sourced from PubChem (CID 177445127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).