6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile

C15H18N2O4 — CID 106710647

IUPAC6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1cc(C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4/c1-15(2,11-16)7-3-4-8-21-14-9-12(10-18)5-6-13(14)17(19)20/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyRYQALEZGWITSJZ-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.51
Rot. Bonds8

About 6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile

6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile (PubChem CID 106710647) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
PubChem CID106710647
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1cc(C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4/c1-15(2,11-16)7-3-4-8-21-14-9-12(10-18)5-6-13(14)17(19)20/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyRYQALEZGWITSJZ-UHFFFAOYSA-N
XLogP3.51
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hexoxy-4-nitrobenzaldehyde
CID 62115715
6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile
CID 106832439
5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255941
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile
CID 106713045
2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
CID 106710462
3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
CID 62116416
2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
CID 65256818
5-(4-formyl-2-nitrophenoxy)pentanenitrile
CID 60673949
4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252971

Frequently Asked Questions

What is the IUPAC name of 6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile (CID 106710647) is 6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCOc1cc(C=O)ccc1[N+](=O)[O-].
What is the InChIKey of 6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile?
The InChIKey is RYQALEZGWITSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15(2,11-16)7-3-4-8-21-14-9-12(10-18)5-6-13(14)17(19)20/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile?
6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile has a molecular weight of 290.32 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106710647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).