5-(2-hydroxyphenoxy)-2-nitrobenzonitrile

C13H8N2O4 — CID 115500593

IUPAC5-(2-hydroxyphenoxy)-2-nitrobenzonitrile
SMILESN#Cc1cc(Oc2ccccc2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H8N2O4/c14-8-9-7-10(5-6-11(9)15(17)18)19-13-4-2-1-3-12(13)16/h1-7,16H
InChIKeyJHYQUPREHLWTTI-UHFFFAOYSA-N
MW256.22 g/mol
LogP2.96
Rot. Bonds3

About 5-(2-hydroxyphenoxy)-2-nitrobenzonitrile

5-(2-hydroxyphenoxy)-2-nitrobenzonitrile (PubChem CID 115500593) has the molecular formula C13H8N2O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is 5-(2-hydroxyphenoxy)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(2-hydroxyphenoxy)-2-nitrobenzonitrile
PubChem CID115500593
Molecular FormulaC13H8N2O4
Molecular Weight256.22 g/mol
Exact Mass256.05
IUPAC Name5-(2-hydroxyphenoxy)-2-nitrobenzonitrile
SMILESN#Cc1cc(Oc2ccccc2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H8N2O4/c14-8-9-7-10(5-6-11(9)15(17)18)19-13-4-2-1-3-12(13)16/h1-7,16H
InChIKeyJHYQUPREHLWTTI-UHFFFAOYSA-N
XLogP2.96
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(2-iodophenoxy)-2-nitrobenzonitrile
CID 115500025
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
5-(3-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500594
2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile
CID 115501499
4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile
CID 152645874
2-chloro-4-(2-nitrophenoxy)benzonitrile
CID 62947163
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
3-(2-nitrophenoxy)benzonitrile
CID 9194888
5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile
CID 115501554
2-nitro-5-(3-phenylpropoxy)benzonitrile
CID 115501528
5-amino-2-nitrobenzonitrile
CID 53400683
4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
CID 63093764

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyphenoxy)-2-nitrobenzonitrile?
The IUPAC name of 5-(2-hydroxyphenoxy)-2-nitrobenzonitrile (CID 115500593) is 5-(2-hydroxyphenoxy)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(2-hydroxyphenoxy)-2-nitrobenzonitrile?
The canonical SMILES for 5-(2-hydroxyphenoxy)-2-nitrobenzonitrile is N#Cc1cc(Oc2ccccc2O)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-hydroxyphenoxy)-2-nitrobenzonitrile?
The InChIKey is JHYQUPREHLWTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O4/c14-8-9-7-10(5-6-11(9)15(17)18)19-13-4-2-1-3-12(13)16/h1-7,16H.
What are the key properties of 5-(2-hydroxyphenoxy)-2-nitrobenzonitrile?
5-(2-hydroxyphenoxy)-2-nitrobenzonitrile has a molecular weight of 256.22 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyphenoxy)-2-nitrobenzonitrile is sourced from PubChem (CID 115500593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).