3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]pyridine

C18H18N4O3 — CID 5279028

IUPAC3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]pyridine
SMILESCc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1cccnc1
InChIInChI=1S/C18H18N4O3/c1-14-20-13-17(22(23)24)21(14)10-11-25-18(15-6-3-2-4-7-15)16-8-5-9-19-12-16/h2-9,12-13,18H,10-11H2,1H3
InChIKeyNUOPQHQNFPVCFH-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.30
Rot. Bonds7

About 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]pyridine

3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]pyridine (PubChem CID 5279028) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]pyridine.

Molecular Properties

Compound Name3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]pyridine
PubChem CID5279028
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]pyridine
SMILESCc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1cccnc1
InChIInChI=1S/C18H18N4O3/c1-14-20-13-17(22(23)24)21(14)10-11-25-18(15-6-3-2-4-7-15)16-8-5-9-19-12-16/h2-9,12-13,18H,10-11H2,1H3
InChIKeyNUOPQHQNFPVCFH-UHFFFAOYSA-N
XLogP3.30
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]pyridine?
The IUPAC name of 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]pyridine (CID 5279028) is 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]pyridine.
What is the SMILES notation for 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]pyridine?
The canonical SMILES for 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]pyridine is Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1cccnc1.
What is the InChIKey of 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]pyridine?
The InChIKey is NUOPQHQNFPVCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-14-20-13-17(22(23)24)21(14)10-11-25-18(15-6-3-2-4-7-15)16-8-5-9-19-12-16/h2-9,12-13,18H,10-11H2,1H3.
What are the key properties of 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]pyridine?
3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]pyridine has a molecular weight of 338.37 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]pyridine is sourced from PubChem (CID 5279028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).