4-aminooxy-N-(4-aminophenoxy)cyclohexa-1,5-dien-1-amine oxide

C12H15N3O3 — CID 163756289

IUPAC4-aminooxy-N-(4-aminophenoxy)cyclohexa-1,5-dien-1-amine oxide
SMILESNOC1C=CC([NH+]([O-])Oc2ccc(N)cc2)=CC1
InChIInChI=1S/C12H15N3O3/c13-9-1-5-12(6-2-9)18-15(16)10-3-7-11(17-14)8-4-10/h1-7,11,15H,8,13-14H2
InChIKeyLUIQYPAMMOPZQE-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.05
Rot. Bonds4

About 4-aminooxy-N-(4-aminophenoxy)cyclohexa-1,5-dien-1-amine oxide

4-aminooxy-N-(4-aminophenoxy)cyclohexa-1,5-dien-1-amine oxide (PubChem CID 163756289) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-aminooxy-N-(4-aminophenoxy)cyclohexa-1,5-dien-1-amine oxide.

Molecular Properties

Compound Name4-aminooxy-N-(4-aminophenoxy)cyclohexa-1,5-dien-1-amine oxide
PubChem CID163756289
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-aminooxy-N-(4-aminophenoxy)cyclohexa-1,5-dien-1-amine oxide
SMILESNOC1C=CC([NH+]([O-])Oc2ccc(N)cc2)=CC1
InChIInChI=1S/C12H15N3O3/c13-9-1-5-12(6-2-9)18-15(16)10-3-7-11(17-14)8-4-10/h1-7,11,15H,8,13-14H2
InChIKeyLUIQYPAMMOPZQE-UHFFFAOYSA-N
XLogP0.05
TPSA98.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

p-nitrophenol sodium salt
CID 13214
Aminoparathion
CID 220
4-Diazo-2,5-cyclohexadien-1-one
CID 79130
4-Vinyloxy-phenylamine
CID 681955
4-Nitrophenolate
CID 644235
Phosphoric acid, p-aminophenyl diethyl ester
CID 197934
O-(4-Nitrophenyl)hydroxylamine
CID 15562106
Magnesium;4-nitrosophenolate
CID 19878561
Phosphorothioic acid, O-isopropyl O-methyl O-(p-nitrophenyl) ester
CID 84118
phenol, p-nitro-, calcium salt
CID 118587
Barium bis(4-nitrophenolate)
CID 118588
Stannane, (p-nitrophenoxy)tributyl-
CID 16684353

Frequently Asked Questions

What is the IUPAC name of 4-aminooxy-N-(4-aminophenoxy)cyclohexa-1,5-dien-1-amine oxide?
The IUPAC name of 4-aminooxy-N-(4-aminophenoxy)cyclohexa-1,5-dien-1-amine oxide (CID 163756289) is 4-aminooxy-N-(4-aminophenoxy)cyclohexa-1,5-dien-1-amine oxide.
What is the SMILES notation for 4-aminooxy-N-(4-aminophenoxy)cyclohexa-1,5-dien-1-amine oxide?
The canonical SMILES for 4-aminooxy-N-(4-aminophenoxy)cyclohexa-1,5-dien-1-amine oxide is NOC1C=CC([NH+]([O-])Oc2ccc(N)cc2)=CC1.
What is the InChIKey of 4-aminooxy-N-(4-aminophenoxy)cyclohexa-1,5-dien-1-amine oxide?
The InChIKey is LUIQYPAMMOPZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-9-1-5-12(6-2-9)18-15(16)10-3-7-11(17-14)8-4-10/h1-7,11,15H,8,13-14H2.
What are the key properties of 4-aminooxy-N-(4-aminophenoxy)cyclohexa-1,5-dien-1-amine oxide?
4-aminooxy-N-(4-aminophenoxy)cyclohexa-1,5-dien-1-amine oxide has a molecular weight of 249.27 g/mol, XLogP of 0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminooxy-N-(4-aminophenoxy)cyclohexa-1,5-dien-1-amine oxide is sourced from PubChem (CID 163756289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).