N-[[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C12H13BrN2O2 — CID 57226665

IUPACN-[[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2ccc(Br)cc2)NO1
InChIInChI=1S/C12H13BrN2O2/c1-8(16)14-7-11-6-12(15-17-11)9-2-4-10(13)5-3-9/h2-6,11,15H,7H2,1H3,(H,14,16)
InChIKeyOQCCLWIAMVNLCG-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.83
Rot. Bonds3

About N-[[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 57226665) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is N-[[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID57226665
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC NameN-[[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2ccc(Br)cc2)NO1
InChIInChI=1S/C12H13BrN2O2/c1-8(16)14-7-11-6-12(15-17-11)9-2-4-10(13)5-3-9/h2-6,11,15H,7H2,1H3,(H,14,16)
InChIKeyOQCCLWIAMVNLCG-UHFFFAOYSA-N
XLogP1.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57079825
N-[[3-(3,4,5-trifluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57124880
N-[[3-(4-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57233056
[3-(4-Bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 91287687
N-[[3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 91336488
3-(4-bromo-3-fluorophenyl)-N-methyl-2,5-dihydro-1,2-oxazol-5-amine
CID 91483603
(5R)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 2228819
(5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 2228820
[3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 57286034
3-(4-bromophenyl)-N-methyl-2,5-dihydro-1,2-oxazol-5-amine
CID 91530660
(5R)-3-(3-bromophenyl)-N-[(2R)-1-methoxypropan-2-yl]-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 1842023
(5R)-3-(3-bromophenyl)-N-[(2S)-1-methoxypropan-2-yl]-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 1842025

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 57226665) is N-[[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1C=C(c2ccc(Br)cc2)NO1.
What is the InChIKey of N-[[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is OQCCLWIAMVNLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-8(16)14-7-11-6-12(15-17-11)9-2-4-10(13)5-3-9/h2-6,11,15H,7H2,1H3,(H,14,16).
What are the key properties of N-[[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 297.15 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 57226665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).