2-cyclohepta-1,3,4,6-tetraen-1-yl-5-methyl-1,3,4-oxadiazole;ethane

C12H14N2O — CID 143849050

IUPAC2-cyclohepta-1,3,4,6-tetraen-1-yl-5-methyl-1,3,4-oxadiazole;ethane
SMILESCC.Cc1nnc(C2=CC=C=CC=C2)o1
InChIInChI=1S/C10H8N2O.C2H6/c1-8-11-12-10(13-8)9-6-4-2-3-5-7-9;1-2/h2,4-7H,1H3;1-2H3
InChIKeyYCOOQQMOYSZXEU-UHFFFAOYSA-N
MW202.26 g/mol
LogP3.07
Rot. Bonds1

About 2-cyclohepta-1,3,4,6-tetraen-1-yl-5-methyl-1,3,4-oxadiazole;ethane

2-cyclohepta-1,3,4,6-tetraen-1-yl-5-methyl-1,3,4-oxadiazole;ethane (PubChem CID 143849050) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-cyclohepta-1,3,4,6-tetraen-1-yl-5-methyl-1,3,4-oxadiazole;ethane.

Molecular Properties

Compound Name2-cyclohepta-1,3,4,6-tetraen-1-yl-5-methyl-1,3,4-oxadiazole;ethane
PubChem CID143849050
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name2-cyclohepta-1,3,4,6-tetraen-1-yl-5-methyl-1,3,4-oxadiazole;ethane
SMILESCC.Cc1nnc(C2=CC=C=CC=C2)o1
InChIInChI=1S/C10H8N2O.C2H6/c1-8-11-12-10(13-8)9-6-4-2-3-5-7-9;1-2/h2,4-7H,1H3;1-2H3
InChIKeyYCOOQQMOYSZXEU-UHFFFAOYSA-N
XLogP3.07
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,3,4,6-tetraen-1-yl-5-methyl-1,3,4-oxadiazole;ethane?
The IUPAC name of 2-cyclohepta-1,3,4,6-tetraen-1-yl-5-methyl-1,3,4-oxadiazole;ethane (CID 143849050) is 2-cyclohepta-1,3,4,6-tetraen-1-yl-5-methyl-1,3,4-oxadiazole;ethane.
What is the SMILES notation for 2-cyclohepta-1,3,4,6-tetraen-1-yl-5-methyl-1,3,4-oxadiazole;ethane?
The canonical SMILES for 2-cyclohepta-1,3,4,6-tetraen-1-yl-5-methyl-1,3,4-oxadiazole;ethane is CC.Cc1nnc(C2=CC=C=CC=C2)o1.
What is the InChIKey of 2-cyclohepta-1,3,4,6-tetraen-1-yl-5-methyl-1,3,4-oxadiazole;ethane?
The InChIKey is YCOOQQMOYSZXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O.C2H6/c1-8-11-12-10(13-8)9-6-4-2-3-5-7-9;1-2/h2,4-7H,1H3;1-2H3.
What are the key properties of 2-cyclohepta-1,3,4,6-tetraen-1-yl-5-methyl-1,3,4-oxadiazole;ethane?
2-cyclohepta-1,3,4,6-tetraen-1-yl-5-methyl-1,3,4-oxadiazole;ethane has a molecular weight of 202.26 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,3,4,6-tetraen-1-yl-5-methyl-1,3,4-oxadiazole;ethane is sourced from PubChem (CID 143849050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).