5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile

C16H22N2O2 — CID 77063014

IUPAC5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCCC(=NO)c1ccccc1OCCCC(C)(C)C#N
InChIInChI=1S/C16H22N2O2/c1-4-14(18-19)13-8-5-6-9-15(13)20-11-7-10-16(2,3)12-17/h5-6,8-9,19H,4,7,10-11H2,1-3H3
InChIKeyPAFJDJXGJQJKDX-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.98
Rot. Bonds7

About 5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile

5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile (PubChem CID 77063014) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile
PubChem CID77063014
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCCC(=NO)c1ccccc1OCCCC(C)(C)C#N
InChIInChI=1S/C16H22N2O2/c1-4-14(18-19)13-8-5-6-9-15(13)20-11-7-10-16(2,3)12-17/h5-6,8-9,19H,4,7,10-11H2,1-3H3
InChIKeyPAFJDJXGJQJKDX-UHFFFAOYSA-N
XLogP3.98
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile (CID 77063014) is 5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile is CCC(=NO)c1ccccc1OCCCC(C)(C)C#N.
What is the InChIKey of 5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is PAFJDJXGJQJKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-14(18-19)13-8-5-6-9-15(13)20-11-7-10-16(2,3)12-17/h5-6,8-9,19H,4,7,10-11H2,1-3H3.
What are the key properties of 5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile?
5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile has a molecular weight of 274.36 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 77063014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).