2-(4-chlorophenoxy)-5-nitrobenzonitrile

C13H7ClN2O3 — CID 514838

IUPAC2-(4-chlorophenoxy)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C13H7ClN2O3/c14-10-1-4-12(5-2-10)19-13-6-3-11(16(17)18)7-9(13)8-15/h1-7H
InChIKeyLIWRJJIPQLEUEK-UHFFFAOYSA-N
MW274.66 g/mol
LogP3.91
Rot. Bonds3

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

2-(4-chlorophenoxy)-5-nitrobenzonitrile (PubChem CID 514838) has the molecular formula C13H7ClN2O3 and a molecular weight of 274.66 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-5-nitrobenzonitrile
PubChem CID514838
Molecular FormulaC13H7ClN2O3
Molecular Weight274.66 g/mol
Exact Mass274.01
IUPAC Name2-(4-chlorophenoxy)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C13H7ClN2O3/c14-10-1-4-12(5-2-10)19-13-6-3-11(16(17)18)7-9(13)8-15/h1-7H
InChIKeyLIWRJJIPQLEUEK-UHFFFAOYSA-N
XLogP3.91
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 53.91
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 2-(4-chlorophenoxy)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-chlorophenoxy)-5-nitrobenzonitrile (CID 514838) is 2-(4-chlorophenoxy)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-chlorophenoxy)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-chlorophenoxy)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-5-nitrobenzonitrile?
The InChIKey is LIWRJJIPQLEUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O3/c14-10-1-4-12(5-2-10)19-13-6-3-11(16(17)18)7-9(13)8-15/h1-7H.
What are the key properties of 2-(4-chlorophenoxy)-5-nitrobenzonitrile?
2-(4-chlorophenoxy)-5-nitrobenzonitrile has a molecular weight of 274.66 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-5-nitrobenzonitrile is sourced from PubChem (CID 514838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).