2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid

C10H6N2O2 — CID 170474880

IUPAC2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid
SMILESN#CCC#Cc1cc(C(=O)O)ccn1
InChIInChI=1S/C10H6N2O2/c11-5-2-1-3-9-7-8(10(13)14)4-6-12-9/h4,6-7H,2H2,(H,13,14)
InChIKeyRKHYVKBBXPUHJN-UHFFFAOYSA-N
MW186.17 g/mol
LogP1.04
Rot. Bonds1

About 2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid

2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid (PubChem CID 170474880) has the molecular formula C10H6N2O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is 2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid
PubChem CID170474880
Molecular FormulaC10H6N2O2
Molecular Weight186.17 g/mol
Exact Mass186.04
IUPAC Name2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid
SMILESN#CCC#Cc1cc(C(=O)O)ccn1
InChIInChI=1S/C10H6N2O2/c11-5-2-1-3-9-7-8(10(13)14)4-6-12-9/h4,6-7H,2H2,(H,13,14)
InChIKeyRKHYVKBBXPUHJN-UHFFFAOYSA-N
XLogP1.04
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 51.04
H-Bond Donors ≤ 51
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 2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid (CID 170474880) is 2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid is N#CCC#Cc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid?
The InChIKey is RKHYVKBBXPUHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2/c11-5-2-1-3-9-7-8(10(13)14)4-6-12-9/h4,6-7H,2H2,(H,13,14).
What are the key properties of 2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid?
2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid has a molecular weight of 186.17 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 170474880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).