methyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate

C8H8BrNO3 — CID 67453288

IUPACmethyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)oc1Br
InChIInChI=1S/C8H8BrNO3/c1-12-8(11)5-6(9)13-7(10-5)4-2-3-4/h4H,2-3H2,1H3
InChIKeyCRHHVKHVAJXEQA-UHFFFAOYSA-N
MW246.06 g/mol
LogP2.10
Rot. Bonds2

About methyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate

methyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate (PubChem CID 67453288) has the molecular formula C8H8BrNO3 and a molecular weight of 246.06 g/mol. Its IUPAC name is methyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate
PubChem CID67453288
Molecular FormulaC8H8BrNO3
Molecular Weight246.06 g/mol
Exact Mass244.97
IUPAC Namemethyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)oc1Br
InChIInChI=1S/C8H8BrNO3/c1-12-8(11)5-6(9)13-7(10-5)4-2-3-4/h4H,2-3H2,1H3
InChIKeyCRHHVKHVAJXEQA-UHFFFAOYSA-N
XLogP2.10
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate (CID 67453288) is methyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate is COC(=O)c1nc(C2CC2)oc1Br.
What is the InChIKey of methyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate?
The InChIKey is CRHHVKHVAJXEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3/c1-12-8(11)5-6(9)13-7(10-5)4-2-3-4/h4H,2-3H2,1H3.
What are the key properties of methyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate?
methyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate has a molecular weight of 246.06 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 67453288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).