2-[6-(hydroxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(2-methylpyrrolidin-1-yl)ethanone

C15H21NO2 — CID 146358091

IUPAC2-[6-(hydroxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(2-methylpyrrolidin-1-yl)ethanone
SMILESCC1CCCN1C(=O)CC1=CC=CCC(CO)=C1
InChIInChI=1S/C15H21NO2/c1-12-5-4-8-16(12)15(18)10-13-6-2-3-7-14(9-13)11-17/h2-3,6,9,12,17H,4-5,7-8,10-11H2,1H3
InChIKeyNJMZLCSHAMCXRG-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.19
Rot. Bonds3

About 2-[6-(hydroxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(2-methylpyrrolidin-1-yl)ethanone

2-[6-(hydroxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(2-methylpyrrolidin-1-yl)ethanone (PubChem CID 146358091) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[6-(hydroxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(2-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[6-(hydroxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(2-methylpyrrolidin-1-yl)ethanone
PubChem CID146358091
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[6-(hydroxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(2-methylpyrrolidin-1-yl)ethanone
SMILESCC1CCCN1C(=O)CC1=CC=CCC(CO)=C1
InChIInChI=1S/C15H21NO2/c1-12-5-4-8-16(12)15(18)10-13-6-2-3-7-14(9-13)11-17/h2-3,6,9,12,17H,4-5,7-8,10-11H2,1H3
InChIKeyNJMZLCSHAMCXRG-UHFFFAOYSA-N
XLogP2.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(hydroxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(2-methylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[6-(hydroxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(2-methylpyrrolidin-1-yl)ethanone (CID 146358091) is 2-[6-(hydroxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(2-methylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[6-(hydroxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(2-methylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[6-(hydroxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(2-methylpyrrolidin-1-yl)ethanone is CC1CCCN1C(=O)CC1=CC=CCC(CO)=C1.
What is the InChIKey of 2-[6-(hydroxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(2-methylpyrrolidin-1-yl)ethanone?
The InChIKey is NJMZLCSHAMCXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-5-4-8-16(12)15(18)10-13-6-2-3-7-14(9-13)11-17/h2-3,6,9,12,17H,4-5,7-8,10-11H2,1H3.
What are the key properties of 2-[6-(hydroxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(2-methylpyrrolidin-1-yl)ethanone?
2-[6-(hydroxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(2-methylpyrrolidin-1-yl)ethanone has a molecular weight of 247.34 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(hydroxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(2-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 146358091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).