2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile

C12H14N2O4 — CID 114266217

IUPAC2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile
SMILESCc1cccc([N+](=O)[O-])c1OCCOC(C)C#N
InChIInChI=1S/C12H14N2O4/c1-9-4-3-5-11(14(15)16)12(9)18-7-6-17-10(2)8-13/h3-5,10H,6-7H2,1-2H3
InChIKeyAQFTXQGGIJXUHL-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.21
Rot. Bonds6

About 2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile

2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile (PubChem CID 114266217) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile.

Molecular Properties

Compound Name2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile
PubChem CID114266217
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile
SMILESCc1cccc([N+](=O)[O-])c1OCCOC(C)C#N
InChIInChI=1S/C12H14N2O4/c1-9-4-3-5-11(14(15)16)12(9)18-7-6-17-10(2)8-13/h3-5,10H,6-7H2,1-2H3
InChIKeyAQFTXQGGIJXUHL-UHFFFAOYSA-N
XLogP2.21
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene
CID 104863830
3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine
CID 107391798
2-(2-fluoro-6-nitrophenoxy)butanenitrile
CID 104831722
3-chloro-4-[(2-methyl-6-nitrophenoxy)methyl]benzonitrile
CID 102665964
1-[2-[2-[2-(methylaminomethyl)-6-nitrophenoxy]ethoxy]ethoxy]ethanol
CID 121284116
N-methyl-2-(2-methyl-6-nitrophenoxy)propan-1-amine
CID 115554059
2-(2-nitrophenoxy)propanenitrile
CID 60625801
3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid
CID 103372373
2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid
CID 106447128
1-[5-(2-methyl-6-nitrophenoxy)-2-pyridinyl]ethanamine
CID 83123552
3-(2-bromo-6-nitrophenoxy)propanenitrile
CID 81499740
2-(3-methylbutoxy)-3-nitrobenzoic acid
CID 113355002

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile?
The IUPAC name of 2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile (CID 114266217) is 2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile.
What is the SMILES notation for 2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile?
The canonical SMILES for 2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile is Cc1cccc([N+](=O)[O-])c1OCCOC(C)C#N.
What is the InChIKey of 2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile?
The InChIKey is AQFTXQGGIJXUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-9-4-3-5-11(14(15)16)12(9)18-7-6-17-10(2)8-13/h3-5,10H,6-7H2,1-2H3.
What are the key properties of 2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile?
2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile has a molecular weight of 250.25 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile is sourced from PubChem (CID 114266217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).