4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one

C9H7BrN2O2 — CID 175723599

IUPAC4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1oncn1Cc1cccc(Br)c1
InChIInChI=1S/C9H7BrN2O2/c10-8-3-1-2-7(4-8)5-12-6-11-14-9(12)13/h1-4,6H,5H2
InChIKeyXLANWZNNTGZEKP-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.65
Rot. Bonds2

About 4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one

4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 175723599) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID175723599
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1oncn1Cc1cccc(Br)c1
InChIInChI=1S/C9H7BrN2O2/c10-8-3-1-2-7(4-8)5-12-6-11-14-9(12)13/h1-4,6H,5H2
InChIKeyXLANWZNNTGZEKP-UHFFFAOYSA-N
XLogP1.65
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one (CID 175723599) is 4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one is O=c1oncn1Cc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is XLANWZNNTGZEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c10-8-3-1-2-7(4-8)5-12-6-11-14-9(12)13/h1-4,6H,5H2.
What are the key properties of 4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one?
4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 255.07 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 175723599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).