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

C8H9NO3 — CID 66913348

IUPAC3-(2,5-dimethyl-1,3-oxazol-4-yl)prop-2-enoic acid
SMILESCc1nc(C=CC(=O)O)c(C)o1
InChIInChI=1S/C8H9NO3/c1-5-7(3-4-8(10)11)9-6(2)12-5/h3-4H,1-2H3,(H,10,11)
InChIKeyRIMQVFZLMKWIBV-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.39
Rot. Bonds2

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

3-(2,5-dimethyl-1,3-oxazol-4-yl)prop-2-enoic acid (PubChem CID 66913348) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3-(2,5-dimethyl-1,3-oxazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,5-dimethyl-1,3-oxazol-4-yl)prop-2-enoic acid
PubChem CID66913348
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name3-(2,5-dimethyl-1,3-oxazol-4-yl)prop-2-enoic acid
SMILESCc1nc(C=CC(=O)O)c(C)o1
InChIInChI=1S/C8H9NO3/c1-5-7(3-4-8(10)11)9-6(2)12-5/h3-4H,1-2H3,(H,10,11)
InChIKeyRIMQVFZLMKWIBV-UHFFFAOYSA-N
XLogP1.39
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.39
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-(2,5-dimethyl-1,3-oxazol-4-yl)prop-2-enoic acid?
The IUPAC name of 3-(2,5-dimethyl-1,3-oxazol-4-yl)prop-2-enoic acid (CID 66913348) is 3-(2,5-dimethyl-1,3-oxazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,5-dimethyl-1,3-oxazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2,5-dimethyl-1,3-oxazol-4-yl)prop-2-enoic acid is Cc1nc(C=CC(=O)O)c(C)o1.
What is the InChIKey of 3-(2,5-dimethyl-1,3-oxazol-4-yl)prop-2-enoic acid?
The InChIKey is RIMQVFZLMKWIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-5-7(3-4-8(10)11)9-6(2)12-5/h3-4H,1-2H3,(H,10,11).
What are the key properties of 3-(2,5-dimethyl-1,3-oxazol-4-yl)prop-2-enoic acid?
3-(2,5-dimethyl-1,3-oxazol-4-yl)prop-2-enoic acid has a molecular weight of 167.16 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-1,3-oxazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 66913348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).