5-(3-cyclohexylprop-1-ynyl)pyridine-3-carboxylic acid

C15H17NO2 — CID 544412

IUPAC5-(3-cyclohexylprop-1-ynyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C#CCC2CCCCC2)c1
InChIInChI=1S/C15H17NO2/c17-15(18)14-9-13(10-16-11-14)8-4-7-12-5-2-1-3-6-12/h9-12H,1-3,5-7H2,(H,17,18)
InChIKeyOIXZVVLCCMRMDO-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.10
Rot. Bonds2

About 5-(3-cyclohexylprop-1-ynyl)pyridine-3-carboxylic acid

5-(3-cyclohexylprop-1-ynyl)pyridine-3-carboxylic acid (PubChem CID 544412) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 5-(3-cyclohexylprop-1-ynyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-cyclohexylprop-1-ynyl)pyridine-3-carboxylic acid
PubChem CID544412
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name5-(3-cyclohexylprop-1-ynyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C#CCC2CCCCC2)c1
InChIInChI=1S/C15H17NO2/c17-15(18)14-9-13(10-16-11-14)8-4-7-12-5-2-1-3-6-12/h9-12H,1-3,5-7H2,(H,17,18)
InChIKeyOIXZVVLCCMRMDO-UHFFFAOYSA-N
XLogP3.10
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.10
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 5-(3-cyclohexylprop-1-ynyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(3-cyclohexylprop-1-ynyl)pyridine-3-carboxylic acid (CID 544412) is 5-(3-cyclohexylprop-1-ynyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(3-cyclohexylprop-1-ynyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(3-cyclohexylprop-1-ynyl)pyridine-3-carboxylic acid is O=C(O)c1cncc(C#CCC2CCCCC2)c1.
What is the InChIKey of 5-(3-cyclohexylprop-1-ynyl)pyridine-3-carboxylic acid?
The InChIKey is OIXZVVLCCMRMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c17-15(18)14-9-13(10-16-11-14)8-4-7-12-5-2-1-3-6-12/h9-12H,1-3,5-7H2,(H,17,18).
What are the key properties of 5-(3-cyclohexylprop-1-ynyl)pyridine-3-carboxylic acid?
5-(3-cyclohexylprop-1-ynyl)pyridine-3-carboxylic acid has a molecular weight of 243.31 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclohexylprop-1-ynyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 544412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).