4-[(E)-2-(4-tert-butylphenyl)ethenyl]-3-nitropyridine

C17H18N2O2 — CID 130451307

IUPAC4-[(E)-2-(4-tert-butylphenyl)ethenyl]-3-nitropyridine
SMILESCC(C)(C)c1ccc(/C=C/c2ccncc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O2/c1-17(2,3)15-8-5-13(6-9-15)4-7-14-10-11-18-12-16(14)19(20)21/h4-12H,1-3H3/b7-4+
InChIKeyFZPFABOWRSXNIJ-QPJJXVBHSA-N
MW282.34 g/mol
LogP4.46
Rot. Bonds3

About 4-[(E)-2-(4-tert-butylphenyl)ethenyl]-3-nitropyridine

4-[(E)-2-(4-tert-butylphenyl)ethenyl]-3-nitropyridine (PubChem CID 130451307) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(E)-2-(4-tert-butylphenyl)ethenyl]-3-nitropyridine.

Molecular Properties

Compound Name4-[(E)-2-(4-tert-butylphenyl)ethenyl]-3-nitropyridine
PubChem CID130451307
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[(E)-2-(4-tert-butylphenyl)ethenyl]-3-nitropyridine
SMILESCC(C)(C)c1ccc(/C=C/c2ccncc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O2/c1-17(2,3)15-8-5-13(6-9-15)4-7-14-10-11-18-12-16(14)19(20)21/h4-12H,1-3H3/b7-4+
InChIKeyFZPFABOWRSXNIJ-QPJJXVBHSA-N
XLogP4.46
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-tert-butylphenyl)ethenyl]-3-nitropyridine?
The IUPAC name of 4-[(E)-2-(4-tert-butylphenyl)ethenyl]-3-nitropyridine (CID 130451307) is 4-[(E)-2-(4-tert-butylphenyl)ethenyl]-3-nitropyridine.
What is the SMILES notation for 4-[(E)-2-(4-tert-butylphenyl)ethenyl]-3-nitropyridine?
The canonical SMILES for 4-[(E)-2-(4-tert-butylphenyl)ethenyl]-3-nitropyridine is CC(C)(C)c1ccc(/C=C/c2ccncc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(E)-2-(4-tert-butylphenyl)ethenyl]-3-nitropyridine?
The InChIKey is FZPFABOWRSXNIJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-17(2,3)15-8-5-13(6-9-15)4-7-14-10-11-18-12-16(14)19(20)21/h4-12H,1-3H3/b7-4+.
What are the key properties of 4-[(E)-2-(4-tert-butylphenyl)ethenyl]-3-nitropyridine?
4-[(E)-2-(4-tert-butylphenyl)ethenyl]-3-nitropyridine has a molecular weight of 282.34 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-tert-butylphenyl)ethenyl]-3-nitropyridine is sourced from PubChem (CID 130451307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).