(3-nitrooxy-2-phenyldiazenylphenyl) nitrate

C12H8N4O6 — CID 175370565

IUPAC(3-nitrooxy-2-phenyldiazenylphenyl) nitrate
SMILESO=[N+]([O-])Oc1cccc(O[N+](=O)[O-])c1/N=N/c1ccccc1
InChIInChI=1S/C12H8N4O6/c17-15(18)21-10-7-4-8-11(22-16(19)20)12(10)14-13-9-5-2-1-3-6-9/h1-8H/b14-13+
InChIKeyXXTVQJGDXRVJCT-BUHFOSPRSA-N
MW304.22 g/mol
LogP3.24
Rot. Bonds6

About (3-nitrooxy-2-phenyldiazenylphenyl) nitrate

(3-nitrooxy-2-phenyldiazenylphenyl) nitrate (PubChem CID 175370565) has the molecular formula C12H8N4O6 and a molecular weight of 304.22 g/mol. Its IUPAC name is (3-nitrooxy-2-phenyldiazenylphenyl) nitrate.

Molecular Properties

Compound Name(3-nitrooxy-2-phenyldiazenylphenyl) nitrate
PubChem CID175370565
Molecular FormulaC12H8N4O6
Molecular Weight304.22 g/mol
Exact Mass304.04
IUPAC Name(3-nitrooxy-2-phenyldiazenylphenyl) nitrate
SMILESO=[N+]([O-])Oc1cccc(O[N+](=O)[O-])c1/N=N/c1ccccc1
InChIInChI=1S/C12H8N4O6/c17-15(18)21-10-7-4-8-11(22-16(19)20)12(10)14-13-9-5-2-1-3-6-9/h1-8H/b14-13+
InChIKeyXXTVQJGDXRVJCT-BUHFOSPRSA-N
XLogP3.24
TPSA129.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-nitrooxy-2-phenyldiazenylphenyl) nitrate?
The IUPAC name of (3-nitrooxy-2-phenyldiazenylphenyl) nitrate (CID 175370565) is (3-nitrooxy-2-phenyldiazenylphenyl) nitrate.
What is the SMILES notation for (3-nitrooxy-2-phenyldiazenylphenyl) nitrate?
The canonical SMILES for (3-nitrooxy-2-phenyldiazenylphenyl) nitrate is O=[N+]([O-])Oc1cccc(O[N+](=O)[O-])c1/N=N/c1ccccc1.
What is the InChIKey of (3-nitrooxy-2-phenyldiazenylphenyl) nitrate?
The InChIKey is XXTVQJGDXRVJCT-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H8N4O6/c17-15(18)21-10-7-4-8-11(22-16(19)20)12(10)14-13-9-5-2-1-3-6-9/h1-8H/b14-13+.
What are the key properties of (3-nitrooxy-2-phenyldiazenylphenyl) nitrate?
(3-nitrooxy-2-phenyldiazenylphenyl) nitrate has a molecular weight of 304.22 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrooxy-2-phenyldiazenylphenyl) nitrate is sourced from PubChem (CID 175370565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).