2-(4-tert-butylphenoxy)-5-nitrobenzonitrile

C17H16N2O3 — CID 2540518

IUPAC2-(4-tert-butylphenoxy)-5-nitrobenzonitrile
SMILESCC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C17H16N2O3/c1-17(2,3)13-4-7-15(8-5-13)22-16-9-6-14(19(20)21)10-12(16)11-18/h4-10H,1-3H3
InChIKeyRSSVFSNBYBVXDO-UHFFFAOYSA-N
MW296.33 g/mol
LogP4.56
Rot. Bonds3

About 2-(4-tert-butylphenoxy)-5-nitrobenzonitrile

2-(4-tert-butylphenoxy)-5-nitrobenzonitrile (PubChem CID 2540518) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-5-nitrobenzonitrile
PubChem CID2540518
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-(4-tert-butylphenoxy)-5-nitrobenzonitrile
SMILESCC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C17H16N2O3/c1-17(2,3)13-4-7-15(8-5-13)22-16-9-6-14(19(20)21)10-12(16)11-18/h4-10H,1-3H3
InChIKeyRSSVFSNBYBVXDO-UHFFFAOYSA-N
XLogP4.56
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 54.56
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'}

Analyze 2-(4-tert-butylphenoxy)-5-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

p-Nitrophenyl o-tolyl ether
CID 17123
4-Methoxy-alpha-(4-nitrophenyl)cinnamonitrile
CID 735105
Benzene, 1,1'-(1-methylethylidene)bis[4-(4-nitrophenoxy)-
CID 88635
Benzonitrile, 5-nitro-2-(4-(trifluoromethyl)phenoxy)-
CID 514849
Benzene, 1,3-dimethyl-2-(4-nitrophenoxy)-
CID 177573
Benzonitrile, 4-(4-nitrophenoxy)-
CID 167618
2-(3,4-Difluorophenoxy)-5-nitrobenzonitrile
CID 9195976
2-(2,6-Difluorophenoxy)-5-nitrobenzonitrile
CID 137652393
5-Nitro-2-(2,4,6-trifluorophenoxy)benzonitrile
CID 137658985
Benzonitrile, 2-(3-methoxyphenoxy)-5-nitro-
CID 514844
5-Nitro-2-phenoxybenzonitrile
CID 514846
Benzonitrile, 5-nitro-2-(3-(trifluoromethyl)phenoxy)-
CID 514850

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-tert-butylphenoxy)-5-nitrobenzonitrile (CID 2540518) is 2-(4-tert-butylphenoxy)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-tert-butylphenoxy)-5-nitrobenzonitrile is CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-5-nitrobenzonitrile?
The InChIKey is RSSVFSNBYBVXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-17(2,3)13-4-7-15(8-5-13)22-16-9-6-14(19(20)21)10-12(16)11-18/h4-10H,1-3H3.
What are the key properties of 2-(4-tert-butylphenoxy)-5-nitrobenzonitrile?
2-(4-tert-butylphenoxy)-5-nitrobenzonitrile has a molecular weight of 296.33 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-5-nitrobenzonitrile is sourced from PubChem (CID 2540518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).