6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxy]-2,2-dimethylhexanenitrile

C17H22N2O2 — CID 107684314

IUPAC6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1ccc2c(c1)CC/C2=N\O
InChIInChI=1S/C17H22N2O2/c1-17(2,12-18)9-3-4-10-21-14-6-7-15-13(11-14)5-8-16(15)19-20/h6-7,11,20H,3-5,8-10H2,1-2H3/b19-16+
InChIKeyKWWLHHNLFGQOQT-KNTRCKAVSA-N
MW286.37 g/mol
LogP3.91
Rot. Bonds6

About 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxy]-2,2-dimethylhexanenitrile

6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxy]-2,2-dimethylhexanenitrile (PubChem CID 107684314) 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-5-yl]oxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxy]-2,2-dimethylhexanenitrile
PubChem CID107684314
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1ccc2c(c1)CC/C2=N\O
InChIInChI=1S/C17H22N2O2/c1-17(2,12-18)9-3-4-10-21-14-6-7-15-13(11-14)5-8-16(15)19-20/h6-7,11,20H,3-5,8-10H2,1-2H3/b19-16+
InChIKeyKWWLHHNLFGQOQT-KNTRCKAVSA-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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Related Compounds

(NZ)-N-[5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 107684290
6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-4-yl]oxy]-2,2-dimethylhexanenitrile
CID 106712514
(NZ)-N-[5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 107684225
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
CID 106708279
2-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]benzonitrile
CID 107684287
6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
CID 106710429
(NZ)-N-[5-(cyclopropylmethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 107684224
(NZ)-N-(5-tert-butyl-2,3-dihydroinden-1-ylidene)hydroxylamine
CID 58826807
6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106710554
(NZ)-N-[6-[2-(dimethylamino)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 129395976
4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid
CID 107675216
1-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]cyclopentan-1-ol
CID 107684311

Frequently Asked Questions

What is the IUPAC name of 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxy]-2,2-dimethylhexanenitrile (CID 107684314) is 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxy]-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCOc1ccc2c(c1)CC/C2=N\O.
What is the InChIKey of 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxy]-2,2-dimethylhexanenitrile?
The InChIKey is KWWLHHNLFGQOQT-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,12-18)9-3-4-10-21-14-6-7-15-13(11-14)5-8-16(15)19-20/h6-7,11,20H,3-5,8-10H2,1-2H3/b19-16+.
What are the key properties of 6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxy]-2,2-dimethylhexanenitrile?
6-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-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-5-yl]oxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 107684314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).