2-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,3,4-oxadiazole;propane

C13H18N2O — CID 143217369

IUPAC2-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,3,4-oxadiazole;propane
SMILESCCC.Cc1nnc(C2=CC=CCC=C2)o1
InChIInChI=1S/C10H10N2O.C3H8/c1-8-11-12-10(13-8)9-6-4-2-3-5-7-9;1-3-2/h2,4-7H,3H2,1H3;3H2,1-2H3
InChIKeyMZSAQFZWSMUVSW-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.69
Rot. Bonds1

About 2-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,3,4-oxadiazole;propane

2-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,3,4-oxadiazole;propane (PubChem CID 143217369) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,3,4-oxadiazole;propane.

Molecular Properties

Compound Name2-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,3,4-oxadiazole;propane
PubChem CID143217369
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,3,4-oxadiazole;propane
SMILESCCC.Cc1nnc(C2=CC=CCC=C2)o1
InChIInChI=1S/C10H10N2O.C3H8/c1-8-11-12-10(13-8)9-6-4-2-3-5-7-9;1-3-2/h2,4-7H,3H2,1H3;3H2,1-2H3
InChIKeyMZSAQFZWSMUVSW-UHFFFAOYSA-N
XLogP3.69
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole
CID 146589116
2-(difluoromethyl)-5-[(Z)-pent-2-en-2-yl]-1,3,4-oxadiazole
CID 133679312
2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole
CID 143331096
2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole
CID 162722599
2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole
CID 170733959
2-Cyclohexa-1,5-dien-1-yl-5-methyl-1,3,4-oxadiazole
CID 17955419
Lithium 2-methyl-5-phenyl-1,3,4-oxadiazole
CID 59501365
2-Ethyl-5-(4-methoxycyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
CID 70911400
(2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid
CID 87693694
CID 89095376
CID 89095376
2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole
CID 89143233
2-Cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole
CID 89299680

Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,3,4-oxadiazole;propane?
The IUPAC name of 2-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,3,4-oxadiazole;propane (CID 143217369) is 2-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,3,4-oxadiazole;propane.
What is the SMILES notation for 2-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,3,4-oxadiazole;propane?
The canonical SMILES for 2-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,3,4-oxadiazole;propane is CCC.Cc1nnc(C2=CC=CCC=C2)o1.
What is the InChIKey of 2-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,3,4-oxadiazole;propane?
The InChIKey is MZSAQFZWSMUVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O.C3H8/c1-8-11-12-10(13-8)9-6-4-2-3-5-7-9;1-3-2/h2,4-7H,3H2,1H3;3H2,1-2H3.
What are the key properties of 2-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,3,4-oxadiazole;propane?
2-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,3,4-oxadiazole;propane has a molecular weight of 218.30 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,3,4-oxadiazole;propane is sourced from PubChem (CID 143217369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).