3-but-1-ynyl-4-methoxypyridine;ethane

C12H17NO — CID 177208734

IUPAC3-but-1-ynyl-4-methoxypyridine;ethane
SMILESCC.CCC#Cc1cnccc1OC
InChIInChI=1S/C10H11NO.C2H6/c1-3-4-5-9-8-11-7-6-10(9)12-2;1-2/h6-8H,3H2,1-2H3;1-2H3
InChIKeySCJCFOAJPYGFON-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.88
Rot. Bonds1

About 3-but-1-ynyl-4-methoxypyridine;ethane

3-but-1-ynyl-4-methoxypyridine;ethane (PubChem CID 177208734) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-but-1-ynyl-4-methoxypyridine;ethane.

Molecular Properties

Compound Name3-but-1-ynyl-4-methoxypyridine;ethane
PubChem CID177208734
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-but-1-ynyl-4-methoxypyridine;ethane
SMILESCC.CCC#Cc1cnccc1OC
InChIInChI=1S/C10H11NO.C2H6/c1-3-4-5-9-8-11-7-6-10(9)12-2;1-2/h6-8H,3H2,1-2H3;1-2H3
InChIKeySCJCFOAJPYGFON-UHFFFAOYSA-N
XLogP2.88
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxy-3-pyridinyl)pent-4-yn-1-amine
CID 130565673
3-(4-methoxy-3-pyridinyl)prop-2-ynyl methanesulfonate
CID 177208422
ethane;4-methoxy-3-propylpyridine
CID 176962232
1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene
CID 90345827
4-methoxypyridine-3-thiolate
CID 156636966
3-(iodomethyl)-4-methoxypyridine
CID 130559780
1-(3-bromoprop-1-ynyl)-2-methoxybenzene
CID 19973041
4-methoxypyridin-3-amine;dihydrochloride
CID 163333119
2-(4-methoxy-3-pyridinyl)propan-2-ol
CID 115009163
methyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate
CID 170468167
5-but-1-ynylpyrimidin-4-amine
CID 164867669
4-(2,2-dimethylpropyl)-3-methoxypyridine
CID 59574628

Frequently Asked Questions

What is the IUPAC name of 3-but-1-ynyl-4-methoxypyridine;ethane?
The IUPAC name of 3-but-1-ynyl-4-methoxypyridine;ethane (CID 177208734) is 3-but-1-ynyl-4-methoxypyridine;ethane.
What is the SMILES notation for 3-but-1-ynyl-4-methoxypyridine;ethane?
The canonical SMILES for 3-but-1-ynyl-4-methoxypyridine;ethane is CC.CCC#Cc1cnccc1OC.
What is the InChIKey of 3-but-1-ynyl-4-methoxypyridine;ethane?
The InChIKey is SCJCFOAJPYGFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C2H6/c1-3-4-5-9-8-11-7-6-10(9)12-2;1-2/h6-8H,3H2,1-2H3;1-2H3.
What are the key properties of 3-but-1-ynyl-4-methoxypyridine;ethane?
3-but-1-ynyl-4-methoxypyridine;ethane has a molecular weight of 191.27 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-ynyl-4-methoxypyridine;ethane is sourced from PubChem (CID 177208734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).