2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole

C19H13BrN2O — CID 141345170

IUPAC2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole
SMILESBrCc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1
InChIInChI=1S/C19H13BrN2O/c20-12-13-5-7-15(8-6-13)18-21-22-19(23-18)17-10-9-14-3-1-2-4-16(14)11-17/h1-11H,12H2
InChIKeyATBSFEFGDZMMTO-UHFFFAOYSA-N
MW365.23 g/mol
LogP5.45
Rot. Bonds3

About 2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole

2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole (PubChem CID 141345170) has the molecular formula C19H13BrN2O and a molecular weight of 365.23 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole
PubChem CID141345170
Molecular FormulaC19H13BrN2O
Molecular Weight365.23 g/mol
Exact Mass364.02
IUPAC Name2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole
SMILESBrCc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1
InChIInChI=1S/C19H13BrN2O/c20-12-13-5-7-15(8-6-13)18-21-22-19(23-18)17-10-9-14-3-1-2-4-16(14)11-17/h1-11H,12H2
InChIKeyATBSFEFGDZMMTO-UHFFFAOYSA-N
XLogP5.45
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.23
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole (CID 141345170) is 2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole is BrCc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole?
The InChIKey is ATBSFEFGDZMMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O/c20-12-13-5-7-15(8-6-13)18-21-22-19(23-18)17-10-9-14-3-1-2-4-16(14)11-17/h1-11H,12H2.
What are the key properties of 2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole?
2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole has a molecular weight of 365.23 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 141345170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).