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

C12H11NO4 — CID 70968115

IUPAC[4-methyl-2-(2-methylphenyl)-1,3-oxazol-5-yl] hydrogen carbonate
SMILESCc1ccccc1-c1nc(C)c(OC(=O)O)o1
InChIInChI=1S/C12H11NO4/c1-7-5-3-4-6-9(7)10-13-8(2)11(16-10)17-12(14)15/h3-6H,1-2H3,(H,14,15)
InChIKeyRSWUHBVXEQODEZ-UHFFFAOYSA-N
MW233.22 g/mol
LogP3.02
Rot. Bonds2

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

[4-methyl-2-(2-methylphenyl)-1,3-oxazol-5-yl] hydrogen carbonate (PubChem CID 70968115) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is [4-methyl-2-(2-methylphenyl)-1,3-oxazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-methyl-2-(2-methylphenyl)-1,3-oxazol-5-yl] hydrogen carbonate
PubChem CID70968115
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name[4-methyl-2-(2-methylphenyl)-1,3-oxazol-5-yl] hydrogen carbonate
SMILESCc1ccccc1-c1nc(C)c(OC(=O)O)o1
InChIInChI=1S/C12H11NO4/c1-7-5-3-4-6-9(7)10-13-8(2)11(16-10)17-12(14)15/h3-6H,1-2H3,(H,14,15)
InChIKeyRSWUHBVXEQODEZ-UHFFFAOYSA-N
XLogP3.02
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(2-methylphenyl)-1,3-oxazol-5-yl] hydrogen carbonate?
The IUPAC name of [4-methyl-2-(2-methylphenyl)-1,3-oxazol-5-yl] hydrogen carbonate (CID 70968115) is [4-methyl-2-(2-methylphenyl)-1,3-oxazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [4-methyl-2-(2-methylphenyl)-1,3-oxazol-5-yl] hydrogen carbonate?
The canonical SMILES for [4-methyl-2-(2-methylphenyl)-1,3-oxazol-5-yl] hydrogen carbonate is Cc1ccccc1-c1nc(C)c(OC(=O)O)o1.
What is the InChIKey of [4-methyl-2-(2-methylphenyl)-1,3-oxazol-5-yl] hydrogen carbonate?
The InChIKey is RSWUHBVXEQODEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-7-5-3-4-6-9(7)10-13-8(2)11(16-10)17-12(14)15/h3-6H,1-2H3,(H,14,15).
What are the key properties of [4-methyl-2-(2-methylphenyl)-1,3-oxazol-5-yl] hydrogen carbonate?
[4-methyl-2-(2-methylphenyl)-1,3-oxazol-5-yl] hydrogen carbonate has a molecular weight of 233.22 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(2-methylphenyl)-1,3-oxazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 70968115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).