2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile

C12H14N2O3 — CID 65256818

IUPAC2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
SMILESCC(C)(C#N)CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O3/c1-12(2,9-13)7-8-17-11-6-4-3-5-10(11)14(15)16/h3-6H,7-8H2,1-2H3
InChIKeyAOFVKKGUWLLHBE-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.91
Rot. Bonds5

About 2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile

2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile (PubChem CID 65256818) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
PubChem CID65256818
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
SMILESCC(C)(C#N)CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O3/c1-12(2,9-13)7-8-17-11-6-4-3-5-10(11)14(15)16/h3-6H,7-8H2,1-2H3
InChIKeyAOFVKKGUWLLHBE-UHFFFAOYSA-N
XLogP2.91
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.91
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

1-(3,3-dimethylbutoxy)-2-nitrobenzene
CID 112827923
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile
CID 65257329
4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256820
4-(2-ethylphenoxy)-2,2-dimethylbutanenitrile
CID 65251986
5-(2-nitrophenoxy)pentanenitrile
CID 60645555
4-(2-bromophenoxy)-2,2-dimethylbutanenitrile
CID 65253439
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
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65256243

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile (CID 65256818) is 2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile is CC(C)(C#N)CCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile?
The InChIKey is AOFVKKGUWLLHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-12(2,9-13)7-8-17-11-6-4-3-5-10(11)14(15)16/h3-6H,7-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile?
2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile has a molecular weight of 234.25 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile is sourced from PubChem (CID 65256818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).