3-ethoxy-2-(hydroxyiminomethyl)-3-methylbutanenitrile

C8H14N2O2 — CID 88709197

IUPAC3-ethoxy-2-(hydroxyiminomethyl)-3-methylbutanenitrile
SMILESCCOC(C)(C)C(C#N)C=NO
InChIInChI=1S/C8H14N2O2/c1-4-12-8(2,3)7(5-9)6-10-11/h6-7,11H,4H2,1-3H3
InChIKeyDHGAVRSGXYKWLT-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.40
Rot. Bonds4

About 3-ethoxy-2-(hydroxyiminomethyl)-3-methylbutanenitrile

3-ethoxy-2-(hydroxyiminomethyl)-3-methylbutanenitrile (PubChem CID 88709197) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-ethoxy-2-(hydroxyiminomethyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name3-ethoxy-2-(hydroxyiminomethyl)-3-methylbutanenitrile
PubChem CID88709197
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name3-ethoxy-2-(hydroxyiminomethyl)-3-methylbutanenitrile
SMILESCCOC(C)(C)C(C#N)C=NO
InChIInChI=1S/C8H14N2O2/c1-4-12-8(2,3)7(5-9)6-10-11/h6-7,11H,4H2,1-3H3
InChIKeyDHGAVRSGXYKWLT-UHFFFAOYSA-N
XLogP1.40
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-ethoxy-2-(hydroxyiminomethyl)-3-methylbutanenitrile 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 3-ethoxy-2-(hydroxyiminomethyl)-3-methylbutanenitrile?
The IUPAC name of 3-ethoxy-2-(hydroxyiminomethyl)-3-methylbutanenitrile (CID 88709197) is 3-ethoxy-2-(hydroxyiminomethyl)-3-methylbutanenitrile.
What is the SMILES notation for 3-ethoxy-2-(hydroxyiminomethyl)-3-methylbutanenitrile?
The canonical SMILES for 3-ethoxy-2-(hydroxyiminomethyl)-3-methylbutanenitrile is CCOC(C)(C)C(C#N)C=NO.
What is the InChIKey of 3-ethoxy-2-(hydroxyiminomethyl)-3-methylbutanenitrile?
The InChIKey is DHGAVRSGXYKWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-4-12-8(2,3)7(5-9)6-10-11/h6-7,11H,4H2,1-3H3.
What are the key properties of 3-ethoxy-2-(hydroxyiminomethyl)-3-methylbutanenitrile?
3-ethoxy-2-(hydroxyiminomethyl)-3-methylbutanenitrile has a molecular weight of 170.21 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(hydroxyiminomethyl)-3-methylbutanenitrile is sourced from PubChem (CID 88709197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).