2-[4-[3-(2,6-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine

C19H15F2N3O2 — CID 25181788

IUPAC2-[4-[3-(2,6-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2c(F)cccc2F)CC1
InChIInChI=1S/C19H15F2N3O2/c20-16-6-2-7-17(21)15(16)5-1-4-14-9-12-23(13-10-14)19-18(24(25)26)8-3-11-22-19/h2-4,6-8,11H,9-10,12-13H2
InChIKeyODULHSXSGVLEOA-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.85
Rot. Bonds2

About 2-[4-[3-(2,6-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine

2-[4-[3-(2,6-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine (PubChem CID 25181788) has the molecular formula C19H15F2N3O2 and a molecular weight of 355.34 g/mol. Its IUPAC name is 2-[4-[3-(2,6-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine.

Molecular Properties

Compound Name2-[4-[3-(2,6-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
PubChem CID25181788
Molecular FormulaC19H15F2N3O2
Molecular Weight355.34 g/mol
Exact Mass355.11
IUPAC Name2-[4-[3-(2,6-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2c(F)cccc2F)CC1
InChIInChI=1S/C19H15F2N3O2/c20-16-6-2-7-17(21)15(16)5-1-4-14-9-12-23(13-10-14)19-18(24(25)26)8-3-11-22-19/h2-4,6-8,11H,9-10,12-13H2
InChIKeyODULHSXSGVLEOA-UHFFFAOYSA-N
XLogP3.85
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.85
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 2-[4-[3-(2,6-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The IUPAC name of 2-[4-[3-(2,6-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine (CID 25181788) is 2-[4-[3-(2,6-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine.
What is the SMILES notation for 2-[4-[3-(2,6-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The canonical SMILES for 2-[4-[3-(2,6-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine is O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2c(F)cccc2F)CC1.
What is the InChIKey of 2-[4-[3-(2,6-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The InChIKey is ODULHSXSGVLEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O2/c20-16-6-2-7-17(21)15(16)5-1-4-14-9-12-23(13-10-14)19-18(24(25)26)8-3-11-22-19/h2-4,6-8,11H,9-10,12-13H2.
What are the key properties of 2-[4-[3-(2,6-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
2-[4-[3-(2,6-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine has a molecular weight of 355.34 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,6-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine is sourced from PubChem (CID 25181788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).