4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile

C15H11ClN2O3 — CID 16960381

IUPAC4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
SMILESCCc1cc(Oc2ccc(C#N)cc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H11ClN2O3/c1-2-11-8-12(4-5-13(11)16)21-15-6-3-10(9-17)7-14(15)18(19)20/h3-8H,2H2,1H3
InChIKeyIVHFCYSZVSKMDM-UHFFFAOYSA-N
MW302.72 g/mol
LogP4.47
Rot. Bonds4

About 4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile

4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile (PubChem CID 16960381) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is 4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
PubChem CID16960381
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC Name4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
SMILESCCc1cc(Oc2ccc(C#N)cc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H11ClN2O3/c1-2-11-8-12(4-5-13(11)16)21-15-6-3-10(9-17)7-14(15)18(19)20/h3-8H,2H2,1H3
InChIKeyIVHFCYSZVSKMDM-UHFFFAOYSA-N
XLogP4.47
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 54.47
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

4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile
CID 27816570
4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 63736434
4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
CID 63778302
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 80938626
3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749640
2-(4-chloro-3-ethylphenoxy)-5-nitroaniline
CID 63458584
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
CID 63088716
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile?
The IUPAC name of 4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile (CID 16960381) is 4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile?
The canonical SMILES for 4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile is CCc1cc(Oc2ccc(C#N)cc2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile?
The InChIKey is IVHFCYSZVSKMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c1-2-11-8-12(4-5-13(11)16)21-15-6-3-10(9-17)7-14(15)18(19)20/h3-8H,2H2,1H3.
What are the key properties of 4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile?
4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile has a molecular weight of 302.72 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile is sourced from PubChem (CID 16960381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).