2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile

C15H20N2O3 — CID 106710462

IUPAC2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
SMILESCc1ccc([N+](=O)[O-])cc1OCCCCC(C)(C)C#N
InChIInChI=1S/C15H20N2O3/c1-12-6-7-13(17(18)19)10-14(12)20-9-5-4-8-15(2,3)11-16/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyJAEBDTQUWBPZKU-UHFFFAOYSA-N
MW276.34 g/mol
LogP4.00
Rot. Bonds7

About 2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile

2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile (PubChem CID 106710462) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
PubChem CID106710462
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
SMILESCc1ccc([N+](=O)[O-])cc1OCCCCC(C)(C)C#N
InChIInChI=1S/C15H20N2O3/c1-12-6-7-13(17(18)19)10-14(12)20-9-5-4-8-15(2,3)11-16/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyJAEBDTQUWBPZKU-UHFFFAOYSA-N
XLogP4.00
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile
CID 106710452
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255458
2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol
CID 79361061
4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256974
4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252971
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
2-methyl-N-[2-(2-methyl-5-nitrophenoxy)ethyl]propan-2-amine
CID 61386077
6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710647
6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile
CID 106713045
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile
CID 114416696

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile (CID 106710462) is 2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile is Cc1ccc([N+](=O)[O-])cc1OCCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile?
The InChIKey is JAEBDTQUWBPZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-12-6-7-13(17(18)19)10-14(12)20-9-5-4-8-15(2,3)11-16/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile?
2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile has a molecular weight of 276.34 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile is sourced from PubChem (CID 106710462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).