2,6-bis(2-methoxyphenoxy)-3-nitrobenzonitrile

C21H16N2O6 — CID 2804804

IUPAC2,6-bis(2-methoxyphenoxy)-3-nitrobenzonitrile
SMILESCOc1ccccc1Oc1ccc([N+](=O)[O-])c(Oc2ccccc2OC)c1C#N
InChIInChI=1S/C21H16N2O6/c1-26-17-7-3-5-9-19(17)28-16-12-11-15(23(24)25)21(14(16)13-22)29-20-10-6-4-8-18(20)27-2/h3-12H,1-2H3
InChIKeyOLLIBAYMFBQVQY-UHFFFAOYSA-N
MW392.37 g/mol
LogP5.07
Rot. Bonds7

About 2,6-bis(2-methoxyphenoxy)-3-nitrobenzonitrile

2,6-bis(2-methoxyphenoxy)-3-nitrobenzonitrile (PubChem CID 2804804) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is 2,6-bis(2-methoxyphenoxy)-3-nitrobenzonitrile.

Molecular Properties

Compound Name2,6-bis(2-methoxyphenoxy)-3-nitrobenzonitrile
PubChem CID2804804
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name2,6-bis(2-methoxyphenoxy)-3-nitrobenzonitrile
SMILESCOc1ccccc1Oc1ccc([N+](=O)[O-])c(Oc2ccccc2OC)c1C#N
InChIInChI=1S/C21H16N2O6/c1-26-17-7-3-5-9-19(17)28-16-12-11-15(23(24)25)21(14(16)13-22)29-20-10-6-4-8-18(20)27-2/h3-12H,1-2H3
InChIKeyOLLIBAYMFBQVQY-UHFFFAOYSA-N
XLogP5.07
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-methoxyphenoxy)-3-nitrobenzonitrile?
The IUPAC name of 2,6-bis(2-methoxyphenoxy)-3-nitrobenzonitrile (CID 2804804) is 2,6-bis(2-methoxyphenoxy)-3-nitrobenzonitrile.
What is the SMILES notation for 2,6-bis(2-methoxyphenoxy)-3-nitrobenzonitrile?
The canonical SMILES for 2,6-bis(2-methoxyphenoxy)-3-nitrobenzonitrile is COc1ccccc1Oc1ccc([N+](=O)[O-])c(Oc2ccccc2OC)c1C#N.
What is the InChIKey of 2,6-bis(2-methoxyphenoxy)-3-nitrobenzonitrile?
The InChIKey is OLLIBAYMFBQVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6/c1-26-17-7-3-5-9-19(17)28-16-12-11-15(23(24)25)21(14(16)13-22)29-20-10-6-4-8-18(20)27-2/h3-12H,1-2H3.
What are the key properties of 2,6-bis(2-methoxyphenoxy)-3-nitrobenzonitrile?
2,6-bis(2-methoxyphenoxy)-3-nitrobenzonitrile has a molecular weight of 392.37 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-methoxyphenoxy)-3-nitrobenzonitrile is sourced from PubChem (CID 2804804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).