methyl 2-(1,2-oxazol-3-yl)but-2-enoate

C8H9NO3 — CID 67912410

IUPACmethyl 2-(1,2-oxazol-3-yl)but-2-enoate
SMILESCC=C(C(=O)OC)c1ccon1
InChIInChI=1S/C8H9NO3/c1-3-6(8(10)11-2)7-4-5-12-9-7/h3-5H,1-2H3
InChIKeyKGQJCUFTQYTEEY-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.25
Rot. Bonds2

About methyl 2-(1,2-oxazol-3-yl)but-2-enoate

methyl 2-(1,2-oxazol-3-yl)but-2-enoate (PubChem CID 67912410) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is methyl 2-(1,2-oxazol-3-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-(1,2-oxazol-3-yl)but-2-enoate
PubChem CID67912410
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Namemethyl 2-(1,2-oxazol-3-yl)but-2-enoate
SMILESCC=C(C(=O)OC)c1ccon1
InChIInChI=1S/C8H9NO3/c1-3-6(8(10)11-2)7-4-5-12-9-7/h3-5H,1-2H3
InChIKeyKGQJCUFTQYTEEY-UHFFFAOYSA-N
XLogP1.25
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2-oxazol-3-yl)but-2-enoate?
The IUPAC name of methyl 2-(1,2-oxazol-3-yl)but-2-enoate (CID 67912410) is methyl 2-(1,2-oxazol-3-yl)but-2-enoate.
What is the SMILES notation for methyl 2-(1,2-oxazol-3-yl)but-2-enoate?
The canonical SMILES for methyl 2-(1,2-oxazol-3-yl)but-2-enoate is CC=C(C(=O)OC)c1ccon1.
What is the InChIKey of methyl 2-(1,2-oxazol-3-yl)but-2-enoate?
The InChIKey is KGQJCUFTQYTEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-3-6(8(10)11-2)7-4-5-12-9-7/h3-5H,1-2H3.
What are the key properties of methyl 2-(1,2-oxazol-3-yl)but-2-enoate?
methyl 2-(1,2-oxazol-3-yl)but-2-enoate has a molecular weight of 167.16 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2-oxazol-3-yl)but-2-enoate is sourced from PubChem (CID 67912410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).