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

C14H18N2O3 — CID 65256820

IUPAC4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile
SMILESCCc1ccc(OCCC(C)(C)C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O3/c1-4-11-5-6-13(12(9-11)16(17)18)19-8-7-14(2,3)10-15/h5-6,9H,4,7-8H2,1-3H3
InChIKeyTZYICJYHGFCUID-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.48
Rot. Bonds6

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

4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile (PubChem CID 65256820) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile
PubChem CID65256820
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile
SMILESCCc1ccc(OCCC(C)(C)C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O3/c1-4-11-5-6-13(12(9-11)16(17)18)19-8-7-14(2,3)10-15/h5-6,9H,4,7-8H2,1-3H3
InChIKeyTZYICJYHGFCUID-UHFFFAOYSA-N
XLogP3.48
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65256243
6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile
CID 106713045
2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
CID 65256818
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
4-ethyl-2-nitro-1-pent-4-ynoxybenzene
CID 112548324
4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256974
4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252971
1-ethenoxy-4-ethyl-2-nitrobenzene
CID 66367399
5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255941
N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine
CID 61481455

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile (CID 65256820) is 4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile is CCc1ccc(OCCC(C)(C)C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile?
The InChIKey is TZYICJYHGFCUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-11-5-6-13(12(9-11)16(17)18)19-8-7-14(2,3)10-15/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile?
4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile has a molecular weight of 262.31 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65256820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).