(E)-2-(1,2-oxazol-3-yl)but-2-enoic acid

C7H7NO3 — CID 45099058

IUPAC(E)-2-(1,2-oxazol-3-yl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)c1ccon1
InChIInChI=1S/C7H7NO3/c1-2-5(7(9)10)6-3-4-11-8-6/h2-4H,1H3,(H,9,10)/b5-2+
InChIKeyUKOQETYMMGZCDY-GORDUTHDSA-N
MW153.14 g/mol
LogP1.16
Rot. Bonds2

About (E)-2-(1,2-oxazol-3-yl)but-2-enoic acid

(E)-2-(1,2-oxazol-3-yl)but-2-enoic acid (PubChem CID 45099058) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is (E)-2-(1,2-oxazol-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(1,2-oxazol-3-yl)but-2-enoic acid
PubChem CID45099058
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name(E)-2-(1,2-oxazol-3-yl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)c1ccon1
InChIInChI=1S/C7H7NO3/c1-2-5(7(9)10)6-3-4-11-8-6/h2-4H,1H3,(H,9,10)/b5-2+
InChIKeyUKOQETYMMGZCDY-GORDUTHDSA-N
XLogP1.16
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 51.16
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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Related Compounds

2-(1,2-Oxazol-3-yl)acetic acid
CID 13042083
Methyl 2-(1,2-oxazol-3-yl)acetate
CID 54530476
2-Isoxazol-3-ylethanol
CID 17997979
2-(1,2-Oxazol-3-yl)propanoic acid
CID 18989700
2-(4-Methyl-1,2-oxazol-3-yl)acetic acid
CID 69300639
2-Fluoro-2-(1,2-oxazol-3-yl)propanoic acid
CID 165981292
2,2-Difluoro-2-(1,2-oxazol-3-yl)acetic acid
CID 165843557
Ethyl (1,2-oxazol-3-yl)acetate
CID 45099106
Methyl 2-(1,2-oxazol-3-yl)propanoate
CID 55253051
6-(1,2-Oxazol-3-yl)-7-oxohept-5-enoic acid
CID 57218365
2-(1,2-Oxazol-3-yl)but-2-enoic acid
CID 67912289
methyl (E)-2-(1,2-oxazol-3-yl)but-2-enoate
CID 67912409

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,2-oxazol-3-yl)but-2-enoic acid?
The IUPAC name of (E)-2-(1,2-oxazol-3-yl)but-2-enoic acid (CID 45099058) is (E)-2-(1,2-oxazol-3-yl)but-2-enoic acid.
What is the SMILES notation for (E)-2-(1,2-oxazol-3-yl)but-2-enoic acid?
The canonical SMILES for (E)-2-(1,2-oxazol-3-yl)but-2-enoic acid is C/C=C(/C(=O)O)c1ccon1.
What is the InChIKey of (E)-2-(1,2-oxazol-3-yl)but-2-enoic acid?
The InChIKey is UKOQETYMMGZCDY-GORDUTHDSA-N. The full InChI is InChI=1S/C7H7NO3/c1-2-5(7(9)10)6-3-4-11-8-6/h2-4H,1H3,(H,9,10)/b5-2+.
What are the key properties of (E)-2-(1,2-oxazol-3-yl)but-2-enoic acid?
(E)-2-(1,2-oxazol-3-yl)but-2-enoic acid has a molecular weight of 153.14 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,2-oxazol-3-yl)but-2-enoic acid is sourced from PubChem (CID 45099058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).