(3-ethoxycyclohepta-1,3,5-trien-1-yl)-(2-methylpyrrolidin-1-yl)methanone

C15H21NO2 — CID 146357976

IUPAC(3-ethoxycyclohepta-1,3,5-trien-1-yl)-(2-methylpyrrolidin-1-yl)methanone
SMILESCCOC1=CC=CCC(C(=O)N2CCCC2C)=C1
InChIInChI=1S/C15H21NO2/c1-3-18-14-9-5-4-8-13(11-14)15(17)16-10-6-7-12(16)2/h4-5,9,11-12H,3,6-8,10H2,1-2H3
InChIKeyJVVSARSZOJENEZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.80
Rot. Bonds3

About (3-ethoxycyclohepta-1,3,5-trien-1-yl)-(2-methylpyrrolidin-1-yl)methanone

(3-ethoxycyclohepta-1,3,5-trien-1-yl)-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 146357976) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (3-ethoxycyclohepta-1,3,5-trien-1-yl)-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-ethoxycyclohepta-1,3,5-trien-1-yl)-(2-methylpyrrolidin-1-yl)methanone
PubChem CID146357976
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(3-ethoxycyclohepta-1,3,5-trien-1-yl)-(2-methylpyrrolidin-1-yl)methanone
SMILESCCOC1=CC=CCC(C(=O)N2CCCC2C)=C1
InChIInChI=1S/C15H21NO2/c1-3-18-14-9-5-4-8-13(11-14)15(17)16-10-6-7-12(16)2/h4-5,9,11-12H,3,6-8,10H2,1-2H3
InChIKeyJVVSARSZOJENEZ-UHFFFAOYSA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 146358112
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CID 146358198
CID 146358198
CID 146358287
CID 146358287
CID 146358335
CID 146358335
CID 167507972
CID 167507972
CID 11085032
CID 11085032
CID 143294962
CID 143294962
CID 143991158
CID 143991158
CID 143991262
CID 143991262
CID 177558269
CID 177558269

Frequently Asked Questions

What is the IUPAC name of (3-ethoxycyclohepta-1,3,5-trien-1-yl)-(2-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-ethoxycyclohepta-1,3,5-trien-1-yl)-(2-methylpyrrolidin-1-yl)methanone (CID 146357976) is (3-ethoxycyclohepta-1,3,5-trien-1-yl)-(2-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-ethoxycyclohepta-1,3,5-trien-1-yl)-(2-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-ethoxycyclohepta-1,3,5-trien-1-yl)-(2-methylpyrrolidin-1-yl)methanone is CCOC1=CC=CCC(C(=O)N2CCCC2C)=C1.
What is the InChIKey of (3-ethoxycyclohepta-1,3,5-trien-1-yl)-(2-methylpyrrolidin-1-yl)methanone?
The InChIKey is JVVSARSZOJENEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-18-14-9-5-4-8-13(11-14)15(17)16-10-6-7-12(16)2/h4-5,9,11-12H,3,6-8,10H2,1-2H3.
What are the key properties of (3-ethoxycyclohepta-1,3,5-trien-1-yl)-(2-methylpyrrolidin-1-yl)methanone?
(3-ethoxycyclohepta-1,3,5-trien-1-yl)-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 247.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxycyclohepta-1,3,5-trien-1-yl)-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 146357976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).