3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile

C15H12N2O4 — CID 107713623

IUPAC3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Oc2ccccc2CCO)c1
InChIInChI=1S/C15H12N2O4/c16-10-11-5-6-13(17(19)20)15(9-11)21-14-4-2-1-3-12(14)7-8-18/h1-6,9,18H,7-8H2
InChIKeyQKQYWMGKACVKNX-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.79
Rot. Bonds5

About 3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile

3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile (PubChem CID 107713623) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile
PubChem CID107713623
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Oc2ccccc2CCO)c1
InChIInChI=1S/C15H12N2O4/c16-10-11-5-6-13(17(19)20)15(9-11)21-14-4-2-1-3-12(14)7-8-18/h1-6,9,18H,7-8H2
InChIKeyQKQYWMGKACVKNX-UHFFFAOYSA-N
XLogP2.79
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.79
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

[2-(5-chloro-2-nitrophenoxy)phenyl]methanol
CID 62304673
3-chloro-4-(2-nitrophenoxy)benzonitrile
CID 11708872
3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile
CID 133477901
[2-(2-nitrophenoxy)phenyl]methanol
CID 54915252
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile
CID 107713407
3-(3-iodophenoxy)-4-nitrobenzonitrile
CID 104713247
2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzonitrile
CID 107712429
4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile
CID 103760077
3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide
CID 107713461
3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile
CID 133478052
1-(2-nitrophenoxy)-2-propylbenzene
CID 38113680

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile?
The IUPAC name of 3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile (CID 107713623) is 3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile?
The canonical SMILES for 3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(Oc2ccccc2CCO)c1.
What is the InChIKey of 3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile?
The InChIKey is QKQYWMGKACVKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c16-10-11-5-6-13(17(19)20)15(9-11)21-14-4-2-1-3-12(14)7-8-18/h1-6,9,18H,7-8H2.
What are the key properties of 3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile?
3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile has a molecular weight of 284.27 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile is sourced from PubChem (CID 107713623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).