3-[4-nitro-2-(3-phenylpropoxy)phenyl]pyridine

C20H18N2O3 — CID 118735168

IUPAC3-[4-nitro-2-(3-phenylpropoxy)phenyl]pyridine
SMILESO=[N+]([O-])c1ccc(-c2cccnc2)c(OCCCc2ccccc2)c1
InChIInChI=1S/C20H18N2O3/c23-22(24)18-10-11-19(17-9-4-12-21-15-17)20(14-18)25-13-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-12,14-15H,5,8,13H2
InChIKeyFYPJWRPXWJDUJX-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.67
Rot. Bonds7

About 3-[4-nitro-2-(3-phenylpropoxy)phenyl]pyridine

3-[4-nitro-2-(3-phenylpropoxy)phenyl]pyridine (PubChem CID 118735168) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-[4-nitro-2-(3-phenylpropoxy)phenyl]pyridine.

Molecular Properties

Compound Name3-[4-nitro-2-(3-phenylpropoxy)phenyl]pyridine
PubChem CID118735168
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name3-[4-nitro-2-(3-phenylpropoxy)phenyl]pyridine
SMILESO=[N+]([O-])c1ccc(-c2cccnc2)c(OCCCc2ccccc2)c1
InChIInChI=1S/C20H18N2O3/c23-22(24)18-10-11-19(17-9-4-12-21-15-17)20(14-18)25-13-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-12,14-15H,5,8,13H2
InChIKeyFYPJWRPXWJDUJX-UHFFFAOYSA-N
XLogP4.67
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-nitro-2-(3-phenylpropoxy)phenyl]pyridine?
The IUPAC name of 3-[4-nitro-2-(3-phenylpropoxy)phenyl]pyridine (CID 118735168) is 3-[4-nitro-2-(3-phenylpropoxy)phenyl]pyridine.
What is the SMILES notation for 3-[4-nitro-2-(3-phenylpropoxy)phenyl]pyridine?
The canonical SMILES for 3-[4-nitro-2-(3-phenylpropoxy)phenyl]pyridine is O=[N+]([O-])c1ccc(-c2cccnc2)c(OCCCc2ccccc2)c1.
What is the InChIKey of 3-[4-nitro-2-(3-phenylpropoxy)phenyl]pyridine?
The InChIKey is FYPJWRPXWJDUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-22(24)18-10-11-19(17-9-4-12-21-15-17)20(14-18)25-13-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-12,14-15H,5,8,13H2.
What are the key properties of 3-[4-nitro-2-(3-phenylpropoxy)phenyl]pyridine?
3-[4-nitro-2-(3-phenylpropoxy)phenyl]pyridine has a molecular weight of 334.38 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-nitro-2-(3-phenylpropoxy)phenyl]pyridine is sourced from PubChem (CID 118735168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).