3-(2-ethyl-4-pyridinyl)prop-2-ynoic acid

C10H9NO2 — CID 131092055

IUPAC3-(2-ethyl-4-pyridinyl)prop-2-ynoic acid
SMILESCCc1cc(C#CC(=O)O)ccn1
InChIInChI=1S/C10H9NO2/c1-2-9-7-8(5-6-11-9)3-4-10(12)13/h5-7H,2H2,1H3,(H,12,13)
InChIKeyVTGJIVKQRBHFBR-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.08
Rot. Bonds1

About 3-(2-ethyl-4-pyridinyl)prop-2-ynoic acid

3-(2-ethyl-4-pyridinyl)prop-2-ynoic acid (PubChem CID 131092055) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-(2-ethyl-4-pyridinyl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(2-ethyl-4-pyridinyl)prop-2-ynoic acid
PubChem CID131092055
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name3-(2-ethyl-4-pyridinyl)prop-2-ynoic acid
SMILESCCc1cc(C#CC(=O)O)ccn1
InChIInChI=1S/C10H9NO2/c1-2-9-7-8(5-6-11-9)3-4-10(12)13/h5-7H,2H2,1H3,(H,12,13)
InChIKeyVTGJIVKQRBHFBR-UHFFFAOYSA-N
XLogP1.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-ethyl-4-pyridinyl)prop-2-ynoic acid?
The IUPAC name of 3-(2-ethyl-4-pyridinyl)prop-2-ynoic acid (CID 131092055) is 3-(2-ethyl-4-pyridinyl)prop-2-ynoic acid.
What is the SMILES notation for 3-(2-ethyl-4-pyridinyl)prop-2-ynoic acid?
The canonical SMILES for 3-(2-ethyl-4-pyridinyl)prop-2-ynoic acid is CCc1cc(C#CC(=O)O)ccn1.
What is the InChIKey of 3-(2-ethyl-4-pyridinyl)prop-2-ynoic acid?
The InChIKey is VTGJIVKQRBHFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-2-9-7-8(5-6-11-9)3-4-10(12)13/h5-7H,2H2,1H3,(H,12,13).
What are the key properties of 3-(2-ethyl-4-pyridinyl)prop-2-ynoic acid?
3-(2-ethyl-4-pyridinyl)prop-2-ynoic acid has a molecular weight of 175.19 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-4-pyridinyl)prop-2-ynoic acid is sourced from PubChem (CID 131092055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).