6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2,2-dimethylhexanenitrile

C17H22N2O2 — CID 106712514

IUPAC6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1cccc2c1CC/C2=N\O
InChIInChI=1S/C17H22N2O2/c1-17(2,12-18)10-3-4-11-21-16-7-5-6-13-14(16)8-9-15(13)19-20/h5-7,20H,3-4,8-11H2,1-2H3/b19-15+
InChIKeyFEYZDKVYDVKRAW-XDJHFCHBSA-N
MW286.37 g/mol
LogP3.91
Rot. Bonds6

About 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2,2-dimethylhexanenitrile

6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2,2-dimethylhexanenitrile (PubChem CID 106712514) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2,2-dimethylhexanenitrile
PubChem CID106712514
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1cccc2c1CC/C2=N\O
InChIInChI=1S/C17H22N2O2/c1-17(2,12-18)10-3-4-11-21-16-7-5-6-13-14(16)8-9-15(13)19-20/h5-7,20H,3-4,8-11H2,1-2H3/b19-15+
InChIKeyFEYZDKVYDVKRAW-XDJHFCHBSA-N
XLogP3.91
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.91
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 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2,2-dimethylhexanenitrile (CID 106712514) is 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCOc1cccc2c1CC/C2=N\O.
What is the InChIKey of 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2,2-dimethylhexanenitrile?
The InChIKey is FEYZDKVYDVKRAW-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,12-18)10-3-4-11-21-16-7-5-6-13-14(16)8-9-15(13)19-20/h5-7,20H,3-4,8-11H2,1-2H3/b19-15+.
What are the key properties of 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2,2-dimethylhexanenitrile?
6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2,2-dimethylhexanenitrile has a molecular weight of 286.37 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).