2-methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole

C10H14N2O — CID 123258191

IUPAC2-methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole
SMILESCC=C(C)C(=CC)c1nnc(C)o1
InChIInChI=1S/C10H14N2O/c1-5-7(3)9(6-2)10-12-11-8(4)13-10/h5-6H,1-4H3
InChIKeyNKTBONMWJRIKHC-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.75
Rot. Bonds2

About 2-methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole

2-methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole (PubChem CID 123258191) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole
PubChem CID123258191
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name2-methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole
SMILESCC=C(C)C(=CC)c1nnc(C)o1
InChIInChI=1S/C10H14N2O/c1-5-7(3)9(6-2)10-12-11-8(4)13-10/h5-6H,1-4H3
InChIKeyNKTBONMWJRIKHC-UHFFFAOYSA-N
XLogP2.75
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole (CID 123258191) is 2-methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole is CC=C(C)C(=CC)c1nnc(C)o1.
What is the InChIKey of 2-methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole?
The InChIKey is NKTBONMWJRIKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-5-7(3)9(6-2)10-12-11-8(4)13-10/h5-6H,1-4H3.
What are the key properties of 2-methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole?
2-methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole has a molecular weight of 178.23 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 123258191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).