3-ethynyl-5-methoxypyridine-2-carboxamide

C9H8N2O2 — CID 163239111

IUPAC3-ethynyl-5-methoxypyridine-2-carboxamide
SMILESC#Cc1cc(OC)cnc1C(N)=O
InChIInChI=1S/C9H8N2O2/c1-3-6-4-7(13-2)5-11-8(6)9(10)12/h1,4-5H,2H3,(H2,10,12)
InChIKeyHAXXUVLKOWIDOI-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.17
Rot. Bonds2

About 3-ethynyl-5-methoxypyridine-2-carboxamide

3-ethynyl-5-methoxypyridine-2-carboxamide (PubChem CID 163239111) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-ethynyl-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound Name3-ethynyl-5-methoxypyridine-2-carboxamide
PubChem CID163239111
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name3-ethynyl-5-methoxypyridine-2-carboxamide
SMILESC#Cc1cc(OC)cnc1C(N)=O
InChIInChI=1S/C9H8N2O2/c1-3-6-4-7(13-2)5-11-8(6)9(10)12/h1,4-5H,2H3,(H2,10,12)
InChIKeyHAXXUVLKOWIDOI-UHFFFAOYSA-N
XLogP0.17
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.17
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 3-ethynyl-5-methoxypyridine-2-carboxamide?
The IUPAC name of 3-ethynyl-5-methoxypyridine-2-carboxamide (CID 163239111) is 3-ethynyl-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for 3-ethynyl-5-methoxypyridine-2-carboxamide?
The canonical SMILES for 3-ethynyl-5-methoxypyridine-2-carboxamide is C#Cc1cc(OC)cnc1C(N)=O.
What is the InChIKey of 3-ethynyl-5-methoxypyridine-2-carboxamide?
The InChIKey is HAXXUVLKOWIDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-3-6-4-7(13-2)5-11-8(6)9(10)12/h1,4-5H,2H3,(H2,10,12).
What are the key properties of 3-ethynyl-5-methoxypyridine-2-carboxamide?
3-ethynyl-5-methoxypyridine-2-carboxamide has a molecular weight of 176.17 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 163239111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).