4-methoxy-3-nitrobenzonitrile

C8H6N2O3 — CID 2800241

IUPAC4-methoxy-3-nitrobenzonitrile
SMILESCOc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3/c1-13-8-3-2-6(5-9)4-7(8)10(11)12/h2-4H,1H3
InChIKeyACAYRJJVKPMSIS-UHFFFAOYSA-N
MW178.15 g/mol
LogP1.48
Rot. Bonds2

About 4-methoxy-3-nitrobenzonitrile

4-methoxy-3-nitrobenzonitrile (PubChem CID 2800241) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 4-methoxy-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-methoxy-3-nitrobenzonitrile
PubChem CID2800241
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name4-methoxy-3-nitrobenzonitrile
SMILESCOc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3/c1-13-8-3-2-6(5-9)4-7(8)10(11)12/h2-4H,1H3
InChIKeyACAYRJJVKPMSIS-UHFFFAOYSA-N
XLogP1.48
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitrobenzonitrile?
The IUPAC name of 4-methoxy-3-nitrobenzonitrile (CID 2800241) is 4-methoxy-3-nitrobenzonitrile.
What is the SMILES notation for 4-methoxy-3-nitrobenzonitrile?
The canonical SMILES for 4-methoxy-3-nitrobenzonitrile is COc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitrobenzonitrile?
The InChIKey is ACAYRJJVKPMSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-13-8-3-2-6(5-9)4-7(8)10(11)12/h2-4H,1H3.
What are the key properties of 4-methoxy-3-nitrobenzonitrile?
4-methoxy-3-nitrobenzonitrile has a molecular weight of 178.15 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitrobenzonitrile is sourced from PubChem (CID 2800241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).