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

C6H5NO3 — CID 83764652

IUPAC(E)-3-(1,3-oxazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cocn1
InChIInChI=1S/C6H5NO3/c8-6(9)2-1-5-3-10-4-7-5/h1-4H,(H,8,9)/b2-1+
InChIKeyQNLZFVHPBRIIKI-OWOJBTEDSA-N
MW139.11 g/mol
LogP0.77
Rot. Bonds2

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

(E)-3-(1,3-oxazol-4-yl)prop-2-enoic acid (PubChem CID 83764652) has the molecular formula C6H5NO3 and a molecular weight of 139.11 g/mol. Its IUPAC name is (E)-3-(1,3-oxazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-oxazol-4-yl)prop-2-enoic acid
PubChem CID83764652
Molecular FormulaC6H5NO3
Molecular Weight139.11 g/mol
Exact Mass139.03
IUPAC Name(E)-3-(1,3-oxazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cocn1
InChIInChI=1S/C6H5NO3/c8-6(9)2-1-5-3-10-4-7-5/h1-4H,(H,8,9)/b2-1+
InChIKeyQNLZFVHPBRIIKI-OWOJBTEDSA-N
XLogP0.77
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 50.77
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 (E)-3-(1,3-oxazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,3-oxazol-4-yl)prop-2-enoic acid (CID 83764652) is (E)-3-(1,3-oxazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-oxazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-oxazol-4-yl)prop-2-enoic acid is O=C(O)/C=C/c1cocn1.
What is the InChIKey of (E)-3-(1,3-oxazol-4-yl)prop-2-enoic acid?
The InChIKey is QNLZFVHPBRIIKI-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H5NO3/c8-6(9)2-1-5-3-10-4-7-5/h1-4H,(H,8,9)/b2-1+.
What are the key properties of (E)-3-(1,3-oxazol-4-yl)prop-2-enoic acid?
(E)-3-(1,3-oxazol-4-yl)prop-2-enoic acid has a molecular weight of 139.11 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-oxazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 83764652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).