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

C15H12N2O4 — CID 107708799

IUPAC4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(CCO)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O4/c16-10-12-3-6-14(9-15(12)17(19)20)21-13-4-1-11(2-5-13)7-8-18/h1-6,9,18H,7-8H2
InChIKeyOPRMAZBSLOFTTL-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.79
Rot. Bonds5

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

4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile (PubChem CID 107708799) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile
PubChem CID107708799
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(CCO)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O4/c16-10-12-3-6-14(9-15(12)17(19)20)21-13-4-1-11(2-5-13)7-8-18/h1-6,9,18H,7-8H2
InChIKeyOPRMAZBSLOFTTL-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'}

Analyze 4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile
CID 106485588
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile
CID 152645874
4-(cyanomethyl)-2-nitrobenzonitrile
CID 164597120
2-[4-(2-methyl-6-nitrophenoxy)phenyl]ethanol
CID 107709663
2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]ethanol
CID 107709588
2-[4-(4-fluoro-5-methyl-2-nitrophenoxy)phenyl]ethanol
CID 107709582
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile
CID 102981647
4-(2-cyclopropylethoxy)-2-nitrobenzonitrile
CID 114157445
[2-nitro-5-(4-nitrophenoxy)phenyl]methanol
CID 106546897
5-(3-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500594

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile?
The IUPAC name of 4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile (CID 107708799) is 4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile?
The canonical SMILES for 4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile is N#Cc1ccc(Oc2ccc(CCO)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile?
The InChIKey is OPRMAZBSLOFTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c16-10-12-3-6-14(9-15(12)17(19)20)21-13-4-1-11(2-5-13)7-8-18/h1-6,9,18H,7-8H2.
What are the key properties of 4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile?
4-[4-(2-hydroxyethyl)phenoxy]-2-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 4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile is sourced from PubChem (CID 107708799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).