4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile

C13H14N2O4 — CID 65252971

IUPAC4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C13H14N2O4/c1-13(2,9-14)5-6-19-12-4-3-11(15(17)18)7-10(12)8-16/h3-4,7-8H,5-6H2,1-2H3
InChIKeyAXYWVUSCGKDYTK-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.73
Rot. Bonds6

About 4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile

4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile (PubChem CID 65252971) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
PubChem CID65252971
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C13H14N2O4/c1-13(2,9-14)5-6-19-12-4-3-11(15(17)18)7-10(12)8-16/h3-4,7-8H,5-6H2,1-2H3
InChIKeyAXYWVUSCGKDYTK-UHFFFAOYSA-N
XLogP2.73
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256974
4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252970
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514030
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
CID 106710462
5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255458
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
2-decoxy-5-nitrobenzaldehyde
CID 25058968
4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256820
2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
CID 65256818
2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile
CID 113369585

Frequently Asked Questions

What is the IUPAC name of 4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile (CID 65252971) is 4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile?
The InChIKey is AXYWVUSCGKDYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-13(2,9-14)5-6-19-12-4-3-11(15(17)18)7-10(12)8-16/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile?
4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile has a molecular weight of 262.26 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65252971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).