3-[2-(2-nitrophenoxy)ethoxy]benzonitrile

C15H12N2O4 — CID 51891677

IUPAC3-[2-(2-nitrophenoxy)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O4/c16-11-12-4-3-5-13(10-12)20-8-9-21-15-7-2-1-6-14(15)17(18)19/h1-7,10H,8-9H2
InChIKeyXODTXRMOBNPSDD-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.92
Rot. Bonds6

About 3-[2-(2-nitrophenoxy)ethoxy]benzonitrile

3-[2-(2-nitrophenoxy)ethoxy]benzonitrile (PubChem CID 51891677) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-[2-(2-nitrophenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-nitrophenoxy)ethoxy]benzonitrile
PubChem CID51891677
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name3-[2-(2-nitrophenoxy)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O4/c16-11-12-4-3-5-13(10-12)20-8-9-21-15-7-2-1-6-14(15)17(18)19/h1-7,10H,8-9H2
InChIKeyXODTXRMOBNPSDD-UHFFFAOYSA-N
XLogP2.92
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.92
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

3-(2-nitrophenoxy)benzonitrile
CID 9194888
3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile
CID 112824321
2-[2-(3-cyanophenoxy)ethoxy]benzonitrile
CID 43289478
1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene
CID 112781476
1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene
CID 112781484
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
3-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 20987302
2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
CID 43532247
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22681824
2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile
CID 82152184
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-nitrophenoxy)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(2-nitrophenoxy)ethoxy]benzonitrile (CID 51891677) is 3-[2-(2-nitrophenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(2-nitrophenoxy)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(2-nitrophenoxy)ethoxy]benzonitrile is N#Cc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[2-(2-nitrophenoxy)ethoxy]benzonitrile?
The InChIKey is XODTXRMOBNPSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c16-11-12-4-3-5-13(10-12)20-8-9-21-15-7-2-1-6-14(15)17(18)19/h1-7,10H,8-9H2.
What are the key properties of 3-[2-(2-nitrophenoxy)ethoxy]benzonitrile?
3-[2-(2-nitrophenoxy)ethoxy]benzonitrile has a molecular weight of 284.27 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-nitrophenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 51891677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).