4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide

C13H14N2O6 — CID 163150413

IUPAC4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide
SMILESCC1(C)OC(=O)C(/C=N/c2ccc([NH+]([O-])O)cc2)C(=O)O1
InChIInChI=1S/C13H14N2O6/c1-13(2)20-11(16)10(12(17)21-13)7-14-8-3-5-9(6-4-8)15(18)19/h3-7,10,15,18H,1-2H3/b14-7+
InChIKeyNDHHUQLAHUGTDW-VGOFMYFVSA-N
MW294.26 g/mol
LogP0.24
Rot. Bonds3

About 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide (PubChem CID 163150413) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide
PubChem CID163150413
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide
SMILESCC1(C)OC(=O)C(/C=N/c2ccc([NH+]([O-])O)cc2)C(=O)O1
InChIInChI=1S/C13H14N2O6/c1-13(2)20-11(16)10(12(17)21-13)7-14-8-3-5-9(6-4-8)15(18)19/h3-7,10,15,18H,1-2H3/b14-7+
InChIKeyNDHHUQLAHUGTDW-VGOFMYFVSA-N
XLogP0.24
TPSA112.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide (CID 163150413) is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide is CC1(C)OC(=O)C(/C=N/c2ccc([NH+]([O-])O)cc2)C(=O)O1.
What is the InChIKey of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide?
The InChIKey is NDHHUQLAHUGTDW-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-13(2)20-11(16)10(12(17)21-13)7-14-8-3-5-9(6-4-8)15(18)19/h3-7,10,15,18H,1-2H3/b14-7+.
What are the key properties of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide?
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide has a molecular weight of 294.26 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163150413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).