4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile

C18H18N2O3 — CID 18207680

IUPAC4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
SMILESCCC(C)(C)c1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O3/c1-4-18(2,3)14-6-8-15(9-7-14)23-17-10-5-13(12-19)11-16(17)20(21)22/h5-11H,4H2,1-3H3
InChIKeyHMSTUWBBXHOGOH-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.95
Rot. Bonds5

About 4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile

4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile (PubChem CID 18207680) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
PubChem CID18207680
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
SMILESCCC(C)(C)c1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O3/c1-4-18(2,3)14-6-8-15(9-7-14)23-17-10-5-13(12-19)11-16(17)20(21)22/h5-11H,4H2,1-3H3
InChIKeyHMSTUWBBXHOGOH-UHFFFAOYSA-N
XLogP4.95
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.95
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-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile
CID 43657444
4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
CID 16960381
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide
CID 133330261
4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 2743410
4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 27815691
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
CID 63778302
4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile
CID 27816570

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile (CID 18207680) is 4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile is CCC(C)(C)c1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile?
The InChIKey is HMSTUWBBXHOGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-4-18(2,3)14-6-8-15(9-7-14)23-17-10-5-13(12-19)11-16(17)20(21)22/h5-11H,4H2,1-3H3.
What are the key properties of 4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile?
4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile has a molecular weight of 310.35 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile is sourced from PubChem (CID 18207680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).