2-but-1-ynyl-N-ethylpyridine-3-carboxamide

C12H14N2O — CID 176699575

IUPAC2-but-1-ynyl-N-ethylpyridine-3-carboxamide
SMILESCCC#Cc1ncccc1C(=O)NCC
InChIInChI=1S/C12H14N2O/c1-3-5-8-11-10(7-6-9-14-11)12(15)13-4-2/h6-7,9H,3-4H2,1-2H3,(H,13,15)
InChIKeyHAQGLVAVEVWXOP-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.59
Rot. Bonds2

About 2-but-1-ynyl-N-ethylpyridine-3-carboxamide

2-but-1-ynyl-N-ethylpyridine-3-carboxamide (PubChem CID 176699575) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-but-1-ynyl-N-ethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-but-1-ynyl-N-ethylpyridine-3-carboxamide
PubChem CID176699575
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name2-but-1-ynyl-N-ethylpyridine-3-carboxamide
SMILESCCC#Cc1ncccc1C(=O)NCC
InChIInChI=1S/C12H14N2O/c1-3-5-8-11-10(7-6-9-14-11)12(15)13-4-2/h6-7,9H,3-4H2,1-2H3,(H,13,15)
InChIKeyHAQGLVAVEVWXOP-UHFFFAOYSA-N
XLogP1.59
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.59
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 2-but-1-ynyl-N-ethylpyridine-3-carboxamide?
The IUPAC name of 2-but-1-ynyl-N-ethylpyridine-3-carboxamide (CID 176699575) is 2-but-1-ynyl-N-ethylpyridine-3-carboxamide.
What is the SMILES notation for 2-but-1-ynyl-N-ethylpyridine-3-carboxamide?
The canonical SMILES for 2-but-1-ynyl-N-ethylpyridine-3-carboxamide is CCC#Cc1ncccc1C(=O)NCC.
What is the InChIKey of 2-but-1-ynyl-N-ethylpyridine-3-carboxamide?
The InChIKey is HAQGLVAVEVWXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-3-5-8-11-10(7-6-9-14-11)12(15)13-4-2/h6-7,9H,3-4H2,1-2H3,(H,13,15).
What are the key properties of 2-but-1-ynyl-N-ethylpyridine-3-carboxamide?
2-but-1-ynyl-N-ethylpyridine-3-carboxamide has a molecular weight of 202.26 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-ynyl-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 176699575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).