4-(2-chlorophenoxy)-3-nitrobenzonitrile

C13H7ClN2O3 — CID 2743549

IUPAC4-(2-chlorophenoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7ClN2O3/c14-10-3-1-2-4-12(10)19-13-6-5-9(8-15)7-11(13)16(17)18/h1-7H
InChIKeyPDASDWZUHLJXLT-UHFFFAOYSA-N
MW274.66 g/mol
LogP3.91
Rot. Bonds3

About 4-(2-chlorophenoxy)-3-nitrobenzonitrile

4-(2-chlorophenoxy)-3-nitrobenzonitrile (PubChem CID 2743549) has the molecular formula C13H7ClN2O3 and a molecular weight of 274.66 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-3-nitrobenzonitrile
PubChem CID2743549
Molecular FormulaC13H7ClN2O3
Molecular Weight274.66 g/mol
Exact Mass274.01
IUPAC Name4-(2-chlorophenoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7ClN2O3/c14-10-3-1-2-4-12(10)19-13-6-5-9(8-15)7-11(13)16(17)18/h1-7H
InChIKeyPDASDWZUHLJXLT-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 4-(2-chlorophenoxy)-3-nitrobenzonitrile?
The IUPAC name of 4-(2-chlorophenoxy)-3-nitrobenzonitrile (CID 2743549) is 4-(2-chlorophenoxy)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(2-chlorophenoxy)-3-nitrobenzonitrile?
The canonical SMILES for 4-(2-chlorophenoxy)-3-nitrobenzonitrile is N#Cc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-chlorophenoxy)-3-nitrobenzonitrile?
The InChIKey is PDASDWZUHLJXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O3/c14-10-3-1-2-4-12(10)19-13-6-5-9(8-15)7-11(13)16(17)18/h1-7H.
What are the key properties of 4-(2-chlorophenoxy)-3-nitrobenzonitrile?
4-(2-chlorophenoxy)-3-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 4-(2-chlorophenoxy)-3-nitrobenzonitrile is sourced from PubChem (CID 2743549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).