3-anthracen-1-yl-4-methyl-1,2,5-oxadiazole

C17H12N2O — CID 175492281

IUPAC3-anthracen-1-yl-4-methyl-1,2,5-oxadiazole
SMILESCc1nonc1-c1cccc2cc3ccccc3cc12
InChIInChI=1S/C17H12N2O/c1-11-17(19-20-18-11)15-8-4-7-14-9-12-5-2-3-6-13(12)10-16(14)15/h2-10H,1H3
InChIKeyIAVPYWTWRBSGJC-UHFFFAOYSA-N
MW260.30 g/mol
LogP4.35
Rot. Bonds1

About 3-anthracen-1-yl-4-methyl-1,2,5-oxadiazole

3-anthracen-1-yl-4-methyl-1,2,5-oxadiazole (PubChem CID 175492281) has the molecular formula C17H12N2O and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-anthracen-1-yl-4-methyl-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-anthracen-1-yl-4-methyl-1,2,5-oxadiazole
PubChem CID175492281
Molecular FormulaC17H12N2O
Molecular Weight260.30 g/mol
Exact Mass260.09
IUPAC Name3-anthracen-1-yl-4-methyl-1,2,5-oxadiazole
SMILESCc1nonc1-c1cccc2cc3ccccc3cc12
InChIInChI=1S/C17H12N2O/c1-11-17(19-20-18-11)15-8-4-7-14-9-12-5-2-3-6-13(12)10-16(14)15/h2-10H,1H3
InChIKeyIAVPYWTWRBSGJC-UHFFFAOYSA-N
XLogP4.35
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-anthracen-1-yl-4-methyl-1,2,5-oxadiazole?
The IUPAC name of 3-anthracen-1-yl-4-methyl-1,2,5-oxadiazole (CID 175492281) is 3-anthracen-1-yl-4-methyl-1,2,5-oxadiazole.
What is the SMILES notation for 3-anthracen-1-yl-4-methyl-1,2,5-oxadiazole?
The canonical SMILES for 3-anthracen-1-yl-4-methyl-1,2,5-oxadiazole is Cc1nonc1-c1cccc2cc3ccccc3cc12.
What is the InChIKey of 3-anthracen-1-yl-4-methyl-1,2,5-oxadiazole?
The InChIKey is IAVPYWTWRBSGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O/c1-11-17(19-20-18-11)15-8-4-7-14-9-12-5-2-3-6-13(12)10-16(14)15/h2-10H,1H3.
What are the key properties of 3-anthracen-1-yl-4-methyl-1,2,5-oxadiazole?
3-anthracen-1-yl-4-methyl-1,2,5-oxadiazole has a molecular weight of 260.30 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anthracen-1-yl-4-methyl-1,2,5-oxadiazole is sourced from PubChem (CID 175492281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).