[3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl] methyl carbonate

C12H10BrNO4 — CID 175090584

IUPAC[3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl] methyl carbonate
SMILESCOC(=O)Oc1c(-c2ccc(Br)cc2)noc1C
InChIInChI=1S/C12H10BrNO4/c1-7-11(17-12(15)16-2)10(14-18-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3
InChIKeyBSZMMJMQPAJXST-UHFFFAOYSA-N
MW312.12 g/mol
LogP3.56
Rot. Bonds2

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

[3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl] methyl carbonate (PubChem CID 175090584) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is [3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl] methyl carbonate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl] methyl carbonate
PubChem CID175090584
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name[3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl] methyl carbonate
SMILESCOC(=O)Oc1c(-c2ccc(Br)cc2)noc1C
InChIInChI=1S/C12H10BrNO4/c1-7-11(17-12(15)16-2)10(14-18-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3
InChIKeyBSZMMJMQPAJXST-UHFFFAOYSA-N
XLogP3.56
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl] methyl carbonate?
The IUPAC name of [3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl] methyl carbonate (CID 175090584) is [3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl] methyl carbonate.
What is the SMILES notation for [3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl] methyl carbonate?
The canonical SMILES for [3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl] methyl carbonate is COC(=O)Oc1c(-c2ccc(Br)cc2)noc1C.
What is the InChIKey of [3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl] methyl carbonate?
The InChIKey is BSZMMJMQPAJXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c1-7-11(17-12(15)16-2)10(14-18-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3.
What are the key properties of [3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl] methyl carbonate?
[3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl] methyl carbonate has a molecular weight of 312.12 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl] methyl carbonate is sourced from PubChem (CID 175090584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).