4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]-1-methylpyridin-2-one

C16H17NO2 — CID 130207885

IUPAC4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]-1-methylpyridin-2-one
SMILESCn1ccc(C#CC#CC2CCC(CO)C2)cc1=O
InChIInChI=1S/C16H17NO2/c1-17-9-8-14(11-16(17)19)5-3-2-4-13-6-7-15(10-13)12-18/h8-9,11,13,15,18H,6-7,10,12H2,1H3
InChIKeyPNIYGLRQWUZZFW-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.15
Rot. Bonds1

About 4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]-1-methylpyridin-2-one

4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]-1-methylpyridin-2-one (PubChem CID 130207885) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]-1-methylpyridin-2-one
PubChem CID130207885
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]-1-methylpyridin-2-one
SMILESCn1ccc(C#CC#CC2CCC(CO)C2)cc1=O
InChIInChI=1S/C16H17NO2/c1-17-9-8-14(11-16(17)19)5-3-2-4-13-6-7-15(10-13)12-18/h8-9,11,13,15,18H,6-7,10,12H2,1H3
InChIKeyPNIYGLRQWUZZFW-UHFFFAOYSA-N
XLogP1.15
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.15
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 4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]-1-methylpyridin-2-one (CID 130207885) is 4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]-1-methylpyridin-2-one is Cn1ccc(C#CC#CC2CCC(CO)C2)cc1=O.
What is the InChIKey of 4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]-1-methylpyridin-2-one?
The InChIKey is PNIYGLRQWUZZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-17-9-8-14(11-16(17)19)5-3-2-4-13-6-7-15(10-13)12-18/h8-9,11,13,15,18H,6-7,10,12H2,1H3.
What are the key properties of 4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]-1-methylpyridin-2-one?
4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]-1-methylpyridin-2-one has a molecular weight of 255.32 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]-1-methylpyridin-2-one is sourced from PubChem (CID 130207885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).