3-(2-nitrophenoxy)benzonitrile

C13H8N2O3 — CID 9194888

IUPAC3-(2-nitrophenoxy)benzonitrile
SMILESN#Cc1cccc(Oc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H8N2O3/c14-9-10-4-3-5-11(8-10)18-13-7-2-1-6-12(13)15(16)17/h1-8H
InChIKeyQYSXJBNDVXPLLG-UHFFFAOYSA-N
MW240.22 g/mol
LogP3.26
Rot. Bonds3

About 3-(2-nitrophenoxy)benzonitrile

3-(2-nitrophenoxy)benzonitrile (PubChem CID 9194888) has the molecular formula C13H8N2O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 3-(2-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name3-(2-nitrophenoxy)benzonitrile
PubChem CID9194888
Molecular FormulaC13H8N2O3
Molecular Weight240.22 g/mol
Exact Mass240.05
IUPAC Name3-(2-nitrophenoxy)benzonitrile
SMILESN#Cc1cccc(Oc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H8N2O3/c14-9-10-4-3-5-11(8-10)18-13-7-2-1-6-12(13)15(16)17/h1-8H
InChIKeyQYSXJBNDVXPLLG-UHFFFAOYSA-N
XLogP3.26
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 53.26
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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Related Compounds

1-(3-ethynylphenoxy)-2-nitrobenzene
CID 166925142
3-(5-chloro-2-nitrophenoxy)benzonitrile
CID 102818094
3-[2-(2-nitrophenoxy)ethoxy]benzonitrile
CID 51891677
3-(3-cyanophenoxy)-4-nitrobenzoic acid
CID 82776901
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
3-(3-iodophenoxy)-4-nitrobenzonitrile
CID 104713247
3-(4-methyl-3-nitrophenoxy)benzonitrile
CID 54059022
2-chloro-4-(2-nitrophenoxy)benzonitrile
CID 62947163
3-chloro-4-(2-nitrophenoxy)benzonitrile
CID 11708872
3-(2-nitrophenoxy)aniline
CID 12638058
4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile
CID 102818065
3-(2-chlorophenoxy)benzonitrile
CID 22148146

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenoxy)benzonitrile?
The IUPAC name of 3-(2-nitrophenoxy)benzonitrile (CID 9194888) is 3-(2-nitrophenoxy)benzonitrile.
What is the SMILES notation for 3-(2-nitrophenoxy)benzonitrile?
The canonical SMILES for 3-(2-nitrophenoxy)benzonitrile is N#Cc1cccc(Oc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(2-nitrophenoxy)benzonitrile?
The InChIKey is QYSXJBNDVXPLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3/c14-9-10-4-3-5-11(8-10)18-13-7-2-1-6-12(13)15(16)17/h1-8H.
What are the key properties of 3-(2-nitrophenoxy)benzonitrile?
3-(2-nitrophenoxy)benzonitrile has a molecular weight of 240.22 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenoxy)benzonitrile is sourced from PubChem (CID 9194888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).