2-(4-methoxyphenoxy)-5-nitrobenzonitrile

C14H10N2O4 — CID 514843

IUPAC2-(4-methoxyphenoxy)-5-nitrobenzonitrile
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C14H10N2O4/c1-19-12-3-5-13(6-4-12)20-14-7-2-11(16(17)18)8-10(14)9-15/h2-8H,1H3
InChIKeyHNBGIGBUYIOXGC-UHFFFAOYSA-N
MW270.24 g/mol
LogP3.27
Rot. Bonds4

About 2-(4-methoxyphenoxy)-5-nitrobenzonitrile

2-(4-methoxyphenoxy)-5-nitrobenzonitrile (PubChem CID 514843) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-5-nitrobenzonitrile
PubChem CID514843
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name2-(4-methoxyphenoxy)-5-nitrobenzonitrile
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C14H10N2O4/c1-19-12-3-5-13(6-4-12)20-14-7-2-11(16(17)18)8-10(14)9-15/h2-8H,1H3
InChIKeyHNBGIGBUYIOXGC-UHFFFAOYSA-N
XLogP3.27
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenoxy)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-methoxyphenoxy)-5-nitrobenzonitrile (CID 514843) is 2-(4-methoxyphenoxy)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-methoxyphenoxy)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-methoxyphenoxy)-5-nitrobenzonitrile is COc1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-5-nitrobenzonitrile?
The InChIKey is HNBGIGBUYIOXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4/c1-19-12-3-5-13(6-4-12)20-14-7-2-11(16(17)18)8-10(14)9-15/h2-8H,1H3.
What are the key properties of 2-(4-methoxyphenoxy)-5-nitrobenzonitrile?
2-(4-methoxyphenoxy)-5-nitrobenzonitrile has a molecular weight of 270.24 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-5-nitrobenzonitrile is sourced from PubChem (CID 514843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).