3-(5-chloro-2-nitrophenoxy)benzonitrile

C13H7ClN2O3 — CID 102818094

IUPAC3-(5-chloro-2-nitrophenoxy)benzonitrile
SMILESN#Cc1cccc(Oc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H7ClN2O3/c14-10-4-5-12(16(17)18)13(7-10)19-11-3-1-2-9(6-11)8-15/h1-7H
InChIKeyOPIDKQNYOBIOEG-UHFFFAOYSA-N
MW274.66 g/mol
LogP3.91
Rot. Bonds3

About 3-(5-chloro-2-nitrophenoxy)benzonitrile

3-(5-chloro-2-nitrophenoxy)benzonitrile (PubChem CID 102818094) has the molecular formula C13H7ClN2O3 and a molecular weight of 274.66 g/mol. Its IUPAC name is 3-(5-chloro-2-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name3-(5-chloro-2-nitrophenoxy)benzonitrile
PubChem CID102818094
Molecular FormulaC13H7ClN2O3
Molecular Weight274.66 g/mol
Exact Mass274.01
IUPAC Name3-(5-chloro-2-nitrophenoxy)benzonitrile
SMILESN#Cc1cccc(Oc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H7ClN2O3/c14-10-4-5-12(16(17)18)13(7-10)19-11-3-1-2-9(6-11)8-15/h1-7H
InChIKeyOPIDKQNYOBIOEG-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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Related Compounds

3-(2-nitrophenoxy)benzonitrile
CID 9194888
3-(3-cyanophenoxy)-4-nitrobenzoic acid
CID 82776901
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
3-(5-chloro-2-nitrophenoxy)aniline
CID 113316446
4-(5-chloro-2-nitrophenoxy)pyridine-2-carbonitrile
CID 55156102
3-(3-iodophenoxy)-4-nitrobenzonitrile
CID 104713247
3-(2,5-dichlorophenoxy)benzonitrile
CID 86153533
3-(5-chloro-2-nitrophenoxy)benzaldehyde
CID 63944247
4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile
CID 81287464
3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile
CID 112824321
4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
CID 63093764
3-(4-methyl-3-nitrophenoxy)benzonitrile
CID 54059022

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-nitrophenoxy)benzonitrile?
The IUPAC name of 3-(5-chloro-2-nitrophenoxy)benzonitrile (CID 102818094) is 3-(5-chloro-2-nitrophenoxy)benzonitrile.
What is the SMILES notation for 3-(5-chloro-2-nitrophenoxy)benzonitrile?
The canonical SMILES for 3-(5-chloro-2-nitrophenoxy)benzonitrile is N#Cc1cccc(Oc2cc(Cl)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(5-chloro-2-nitrophenoxy)benzonitrile?
The InChIKey is OPIDKQNYOBIOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O3/c14-10-4-5-12(16(17)18)13(7-10)19-11-3-1-2-9(6-11)8-15/h1-7H.
What are the key properties of 3-(5-chloro-2-nitrophenoxy)benzonitrile?
3-(5-chloro-2-nitrophenoxy)benzonitrile 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 3-(5-chloro-2-nitrophenoxy)benzonitrile is sourced from PubChem (CID 102818094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).