3-(5-phenyl-2-pyridinyl)prop-2-ynoate

C14H8NO2- — CID 170672214

IUPAC3-(5-phenyl-2-pyridinyl)prop-2-ynoate
SMILESO=C([O-])C#Cc1ccc(-c2ccccc2)cn1
InChIInChI=1S/C14H9NO2/c16-14(17)9-8-13-7-6-12(10-15-13)11-4-2-1-3-5-11/h1-7,10H,(H,16,17)/p-1
InChIKeyDCTZTUSEPYNHQB-UHFFFAOYSA-M
MW222.22 g/mol
LogP0.85
Rot. Bonds1

About 3-(5-phenyl-2-pyridinyl)prop-2-ynoate

3-(5-phenyl-2-pyridinyl)prop-2-ynoate (PubChem CID 170672214) has the molecular formula C14H8NO2- and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-(5-phenyl-2-pyridinyl)prop-2-ynoate.

Molecular Properties

Compound Name3-(5-phenyl-2-pyridinyl)prop-2-ynoate
PubChem CID170672214
Molecular FormulaC14H8NO2-
Molecular Weight222.22 g/mol
Exact Mass222.06
IUPAC Name3-(5-phenyl-2-pyridinyl)prop-2-ynoate
SMILESO=C([O-])C#Cc1ccc(-c2ccccc2)cn1
InChIInChI=1S/C14H9NO2/c16-14(17)9-8-13-7-6-12(10-15-13)11-4-2-1-3-5-11/h1-7,10H,(H,16,17)/p-1
InChIKeyDCTZTUSEPYNHQB-UHFFFAOYSA-M
XLogP0.85
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyl-2-pyridinyl)prop-2-ynoate?
The IUPAC name of 3-(5-phenyl-2-pyridinyl)prop-2-ynoate (CID 170672214) is 3-(5-phenyl-2-pyridinyl)prop-2-ynoate.
What is the SMILES notation for 3-(5-phenyl-2-pyridinyl)prop-2-ynoate?
The canonical SMILES for 3-(5-phenyl-2-pyridinyl)prop-2-ynoate is O=C([O-])C#Cc1ccc(-c2ccccc2)cn1.
What is the InChIKey of 3-(5-phenyl-2-pyridinyl)prop-2-ynoate?
The InChIKey is DCTZTUSEPYNHQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9NO2/c16-14(17)9-8-13-7-6-12(10-15-13)11-4-2-1-3-5-11/h1-7,10H,(H,16,17)/p-1.
What are the key properties of 3-(5-phenyl-2-pyridinyl)prop-2-ynoate?
3-(5-phenyl-2-pyridinyl)prop-2-ynoate has a molecular weight of 222.22 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenyl-2-pyridinyl)prop-2-ynoate is sourced from PubChem (CID 170672214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).