cyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane

C14H17NO2 — CID 143936239

IUPACcyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane
SMILESCC.Cc1nc(C(=O)C2=CC=CCC=C2)co1
InChIInChI=1S/C12H11NO2.C2H6/c1-9-13-11(8-15-9)12(14)10-6-4-2-3-5-7-10;1-2/h2,4-8H,3H2,1H3;1-2H3
InChIKeyLVJKGEIKFYBJHK-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.63
Rot. Bonds2

About cyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane

cyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane (PubChem CID 143936239) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is cyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane.

Molecular Properties

Compound Namecyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane
PubChem CID143936239
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Namecyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane
SMILESCC.Cc1nc(C(=O)C2=CC=CCC=C2)co1
InChIInChI=1S/C12H11NO2.C2H6/c1-9-13-11(8-15-9)12(14)10-6-4-2-3-5-7-10;1-2/h2,4-8H,3H2,1H3;1-2H3
InChIKeyLVJKGEIKFYBJHK-UHFFFAOYSA-N
XLogP3.63
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane?
The IUPAC name of cyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane (CID 143936239) is cyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane.
What is the SMILES notation for cyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane?
The canonical SMILES for cyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane is CC.Cc1nc(C(=O)C2=CC=CCC=C2)co1.
What is the InChIKey of cyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane?
The InChIKey is LVJKGEIKFYBJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2.C2H6/c1-9-13-11(8-15-9)12(14)10-6-4-2-3-5-7-10;1-2/h2,4-8H,3H2,1H3;1-2H3.
What are the key properties of cyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane?
cyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane has a molecular weight of 231.29 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane is sourced from PubChem (CID 143936239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).