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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Related Compounds

3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483539
1-[(3-bromophenyl)methyl]pyrrole-2,5-dione
CID 60976377
1-[(3-bromophenyl)methyl]azepane-2,7-dione
CID 60976376
2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61410491
1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione
CID 67308910
3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
CID 127028861
1-[(3-bromophenyl)methyl]-2-chloropyrrole
CID 141433576
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione
CID 166190063
(1S)-1-[3-[(3-bromophenyl)methyl]imidazol-4-yl]ethanamine
CID 104942801
[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid
CID 145311982
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825

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).