(2-hydroxy-3,3-dimethylbutyl)-hydroxyimino-oxidoazanium

C6H14N2O3 — CID 136691382

IUPAC(2-hydroxy-3,3-dimethylbutyl)-hydroxyimino-oxidoazanium
SMILESCC(C)(C)C(O)C[N+]([O-])=NO
InChIInChI=1S/C6H14N2O3/c1-6(2,3)5(9)4-8(11)7-10/h5,9-10H,4H2,1-3H3
InChIKeyIJKIKCZQICUJMX-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.75
Rot. Bonds2

About (2-hydroxy-3,3-dimethylbutyl)-hydroxyimino-oxidoazanium

(2-hydroxy-3,3-dimethylbutyl)-hydroxyimino-oxidoazanium (PubChem CID 136691382) has the molecular formula C6H14N2O3 and a molecular weight of 162.19 g/mol. Its IUPAC name is (2-hydroxy-3,3-dimethylbutyl)-hydroxyimino-oxidoazanium.

Molecular Properties

Compound Name(2-hydroxy-3,3-dimethylbutyl)-hydroxyimino-oxidoazanium
PubChem CID136691382
Molecular FormulaC6H14N2O3
Molecular Weight162.19 g/mol
Exact Mass162.10
IUPAC Name(2-hydroxy-3,3-dimethylbutyl)-hydroxyimino-oxidoazanium
SMILESCC(C)(C)C(O)C[N+]([O-])=NO
InChIInChI=1S/C6H14N2O3/c1-6(2,3)5(9)4-8(11)7-10/h5,9-10H,4H2,1-3H3
InChIKeyIJKIKCZQICUJMX-UHFFFAOYSA-N
XLogP0.75
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2-hydroxy-3,3-dimethylbutyl)-hydroxyimino-oxidoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3,3-dimethylbutyl)-hydroxyimino-oxidoazanium?
The IUPAC name of (2-hydroxy-3,3-dimethylbutyl)-hydroxyimino-oxidoazanium (CID 136691382) is (2-hydroxy-3,3-dimethylbutyl)-hydroxyimino-oxidoazanium.
What is the SMILES notation for (2-hydroxy-3,3-dimethylbutyl)-hydroxyimino-oxidoazanium?
The canonical SMILES for (2-hydroxy-3,3-dimethylbutyl)-hydroxyimino-oxidoazanium is CC(C)(C)C(O)C[N+]([O-])=NO.
What is the InChIKey of (2-hydroxy-3,3-dimethylbutyl)-hydroxyimino-oxidoazanium?
The InChIKey is IJKIKCZQICUJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O3/c1-6(2,3)5(9)4-8(11)7-10/h5,9-10H,4H2,1-3H3.
What are the key properties of (2-hydroxy-3,3-dimethylbutyl)-hydroxyimino-oxidoazanium?
(2-hydroxy-3,3-dimethylbutyl)-hydroxyimino-oxidoazanium has a molecular weight of 162.19 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3,3-dimethylbutyl)-hydroxyimino-oxidoazanium is sourced from PubChem (CID 136691382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).