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

C18H16N4O2 — CID 86627336

IUPAC3-nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine
SMILESO=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccn2)CC1
InChIInChI=1S/C18H16N4O2/c23-22(24)17-8-4-12-20-18(17)21-13-9-15(10-14-21)5-3-7-16-6-1-2-11-19-16/h1-2,4-6,8,11-12H,9-10,13-14H2
InChIKeyYFKGKOJKLVSGSA-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.96
Rot. Bonds2

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

3-nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine (PubChem CID 86627336) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name3-nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine
PubChem CID86627336
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name3-nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine
SMILESO=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccn2)CC1
InChIInChI=1S/C18H16N4O2/c23-22(24)17-8-4-12-20-18(17)21-13-9-15(10-14-21)5-3-7-16-6-1-2-11-19-16/h1-2,4-6,8,11-12H,9-10,13-14H2
InChIKeyYFKGKOJKLVSGSA-UHFFFAOYSA-N
XLogP2.96
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.96
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'}, {'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-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine?
The IUPAC name of 3-nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine (CID 86627336) is 3-nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine.
What is the SMILES notation for 3-nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine?
The canonical SMILES for 3-nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine is O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccn2)CC1.
What is the InChIKey of 3-nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine?
The InChIKey is YFKGKOJKLVSGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c23-22(24)17-8-4-12-20-18(17)21-13-9-15(10-14-21)5-3-7-16-6-1-2-11-19-16/h1-2,4-6,8,11-12H,9-10,13-14H2.
What are the key properties of 3-nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine?
3-nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine has a molecular weight of 320.35 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine is sourced from PubChem (CID 86627336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).