2-cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole

C17H18N2O — CID 90758501

IUPAC2-cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole
SMILESCC1(C)C=CC=CC(c2nnc(C3=CCCC=C3)o2)=C1
InChIInChI=1S/C17H18N2O/c1-17(2)11-7-6-10-14(12-17)16-19-18-15(20-16)13-8-4-3-5-9-13/h4,6-12H,3,5H2,1-2H3
InChIKeySWUBTLSPLROARG-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.34
Rot. Bonds2

About 2-cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole

2-cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole (PubChem CID 90758501) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole
PubChem CID90758501
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole
SMILESCC1(C)C=CC=CC(c2nnc(C3=CCCC=C3)o2)=C1
InChIInChI=1S/C17H18N2O/c1-17(2)11-7-6-10-14(12-17)16-19-18-15(20-16)13-8-4-3-5-9-13/h4,6-12H,3,5H2,1-2H3
InChIKeySWUBTLSPLROARG-UHFFFAOYSA-N
XLogP4.34
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole (CID 90758501) is 2-cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole is CC1(C)C=CC=CC(c2nnc(C3=CCCC=C3)o2)=C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole?
The InChIKey is SWUBTLSPLROARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-17(2)11-7-6-10-14(12-17)16-19-18-15(20-16)13-8-4-3-5-9-13/h4,6-12H,3,5H2,1-2H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole?
2-cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole has a molecular weight of 266.34 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 90758501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).