4-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2H-pyridine

C15H22N4O2 — CID 71430857

IUPAC4-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2H-pyridine
SMILESCc1ncc([N+](=O)[O-])n1CCN1C=CC(C(C)(C)C)=CC1
InChIInChI=1S/C15H22N4O2/c1-12-16-11-14(19(20)21)18(12)10-9-17-7-5-13(6-8-17)15(2,3)4/h5-7,11H,8-10H2,1-4H3
InChIKeyWNMCDLLBGUMTPT-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.90
Rot. Bonds4

About 4-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2H-pyridine

4-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2H-pyridine (PubChem CID 71430857) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 4-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2H-pyridine.

Molecular Properties

Compound Name4-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2H-pyridine
PubChem CID71430857
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name4-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2H-pyridine
SMILESCc1ncc([N+](=O)[O-])n1CCN1C=CC(C(C)(C)C)=CC1
InChIInChI=1S/C15H22N4O2/c1-12-16-11-14(19(20)21)18(12)10-9-17-7-5-13(6-8-17)15(2,3)4/h5-7,11H,8-10H2,1-4H3
InChIKeyWNMCDLLBGUMTPT-UHFFFAOYSA-N
XLogP2.90
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2H-pyridine?
The IUPAC name of 4-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2H-pyridine (CID 71430857) is 4-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2H-pyridine.
What is the SMILES notation for 4-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2H-pyridine?
The canonical SMILES for 4-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2H-pyridine is Cc1ncc([N+](=O)[O-])n1CCN1C=CC(C(C)(C)C)=CC1.
What is the InChIKey of 4-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2H-pyridine?
The InChIKey is WNMCDLLBGUMTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-12-16-11-14(19(20)21)18(12)10-9-17-7-5-13(6-8-17)15(2,3)4/h5-7,11H,8-10H2,1-4H3.
What are the key properties of 4-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2H-pyridine?
4-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2H-pyridine has a molecular weight of 290.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2H-pyridine is sourced from PubChem (CID 71430857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).