3-nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine

C19H17N3O2 — CID 25183673

IUPAC3-nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine
SMILESO=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccc2)CC1
InChIInChI=1S/C19H17N3O2/c23-22(24)18-10-5-13-20-19(18)21-14-11-17(12-15-21)9-4-8-16-6-2-1-3-7-16/h1-3,5-7,9-10,13H,11-12,14-15H2
InChIKeyYATZGLPZEVHKJR-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.57
Rot. Bonds2

About 3-nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine

3-nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine (PubChem CID 25183673) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name3-nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine
PubChem CID25183673
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name3-nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine
SMILESO=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccc2)CC1
InChIInChI=1S/C19H17N3O2/c23-22(24)18-10-5-13-20-19(18)21-14-11-17(12-15-21)9-4-8-16-6-2-1-3-7-16/h1-3,5-7,9-10,13H,11-12,14-15H2
InChIKeyYATZGLPZEVHKJR-UHFFFAOYSA-N
XLogP3.57
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.57
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine?
The IUPAC name of 3-nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine (CID 25183673) is 3-nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine.
What is the SMILES notation for 3-nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine?
The canonical SMILES for 3-nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine is O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccc2)CC1.
What is the InChIKey of 3-nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine?
The InChIKey is YATZGLPZEVHKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c23-22(24)18-10-5-13-20-19(18)21-14-11-17(12-15-21)9-4-8-16-6-2-1-3-7-16/h1-3,5-7,9-10,13H,11-12,14-15H2.
What are the key properties of 3-nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine?
3-nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine has a molecular weight of 319.36 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine is sourced from PubChem (CID 25183673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).