1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone

C12H10BrNO2 — CID 115086653

IUPAC1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone
SMILESCC(=O)c1cnc(Cc2cccc(Br)c2)o1
InChIInChI=1S/C12H10BrNO2/c1-8(15)11-7-14-12(16-11)6-9-3-2-4-10(13)5-9/h2-5,7H,6H2,1H3
InChIKeyKRUYGWWGDUCKFX-UHFFFAOYSA-N
MW280.12 g/mol
LogP3.23
Rot. Bonds3

About 1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone

1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone (PubChem CID 115086653) has the molecular formula C12H10BrNO2 and a molecular weight of 280.12 g/mol. Its IUPAC name is 1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone
PubChem CID115086653
Molecular FormulaC12H10BrNO2
Molecular Weight280.12 g/mol
Exact Mass278.99
IUPAC Name1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone
SMILESCC(=O)c1cnc(Cc2cccc(Br)c2)o1
InChIInChI=1S/C12H10BrNO2/c1-8(15)11-7-14-12(16-11)6-9-3-2-4-10(13)5-9/h2-5,7H,6H2,1H3
InChIKeyKRUYGWWGDUCKFX-UHFFFAOYSA-N
XLogP3.23
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]-N-methylmethanamine
CID 115086713
1-[2-[(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]ethanone
CID 115086783
ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
CID 112619281
2-[(3-bromophenyl)methyl]-1,3-benzoxazole
CID 82489683
3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136727
5-[(3-bromophenyl)methyl]-2-chloro-1,3-thiazole
CID 138571512
1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62857911
N-[(3-bromophenyl)methyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 55576627
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
ethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate
CID 86711486
2-(3-bromophenyl)acetate
CID 3608673
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344195

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone (CID 115086653) is 1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone is CC(=O)c1cnc(Cc2cccc(Br)c2)o1.
What is the InChIKey of 1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone?
The InChIKey is KRUYGWWGDUCKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2/c1-8(15)11-7-14-12(16-11)6-9-3-2-4-10(13)5-9/h2-5,7H,6H2,1H3.
What are the key properties of 1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone?
1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone has a molecular weight of 280.12 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 115086653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).