3-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)prop-2-enoic acid

C12H11NO3 — CID 67601008

IUPAC3-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1coc(C2=CCCC=C2)n1
InChIInChI=1S/C12H11NO3/c14-11(15)7-6-10-8-16-12(13-10)9-4-2-1-3-5-9/h2,4-8H,1,3H2,(H,14,15)
InChIKeyXNIYQZIPZOIYNN-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.51
Rot. Bonds3

About 3-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)prop-2-enoic acid

3-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)prop-2-enoic acid (PubChem CID 67601008) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)prop-2-enoic acid
PubChem CID67601008
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1coc(C2=CCCC=C2)n1
InChIInChI=1S/C12H11NO3/c14-11(15)7-6-10-8-16-12(13-10)9-4-2-1-3-5-9/h2,4-8H,1,3H2,(H,14,15)
InChIKeyXNIYQZIPZOIYNN-UHFFFAOYSA-N
XLogP2.51
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)prop-2-enoic acid?
The IUPAC name of 3-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)prop-2-enoic acid (CID 67601008) is 3-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)prop-2-enoic acid is O=C(O)C=Cc1coc(C2=CCCC=C2)n1.
What is the InChIKey of 3-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)prop-2-enoic acid?
The InChIKey is XNIYQZIPZOIYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c14-11(15)7-6-10-8-16-12(13-10)9-4-2-1-3-5-9/h2,4-8H,1,3H2,(H,14,15).
What are the key properties of 3-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)prop-2-enoic acid?
3-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)prop-2-enoic acid has a molecular weight of 217.22 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 67601008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).