(E)-2-(1,2-oxazol-3-yl)but-2-enoyl chloride

C7H6ClNO2 — CID 88503761

IUPAC(E)-2-(1,2-oxazol-3-yl)but-2-enoyl chloride
SMILESC/C=C(/C(=O)Cl)c1ccon1
InChIInChI=1S/C7H6ClNO2/c1-2-5(7(8)10)6-3-4-11-9-6/h2-4H,1H3/b5-2+
InChIKeyQLKNRNIPTXWNDL-GORDUTHDSA-N
MW171.58 g/mol
LogP1.84
Rot. Bonds2

About (E)-2-(1,2-oxazol-3-yl)but-2-enoyl chloride

(E)-2-(1,2-oxazol-3-yl)but-2-enoyl chloride (PubChem CID 88503761) has the molecular formula C7H6ClNO2 and a molecular weight of 171.58 g/mol. Its IUPAC name is (E)-2-(1,2-oxazol-3-yl)but-2-enoyl chloride.

Molecular Properties

Compound Name(E)-2-(1,2-oxazol-3-yl)but-2-enoyl chloride
PubChem CID88503761
Molecular FormulaC7H6ClNO2
Molecular Weight171.58 g/mol
Exact Mass171.01
IUPAC Name(E)-2-(1,2-oxazol-3-yl)but-2-enoyl chloride
SMILESC/C=C(/C(=O)Cl)c1ccon1
InChIInChI=1S/C7H6ClNO2/c1-2-5(7(8)10)6-3-4-11-9-6/h2-4H,1H3/b5-2+
InChIKeyQLKNRNIPTXWNDL-GORDUTHDSA-N
XLogP1.84
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.58
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,2-oxazol-3-yl)but-2-enoyl chloride?
The IUPAC name of (E)-2-(1,2-oxazol-3-yl)but-2-enoyl chloride (CID 88503761) is (E)-2-(1,2-oxazol-3-yl)but-2-enoyl chloride.
What is the SMILES notation for (E)-2-(1,2-oxazol-3-yl)but-2-enoyl chloride?
The canonical SMILES for (E)-2-(1,2-oxazol-3-yl)but-2-enoyl chloride is C/C=C(/C(=O)Cl)c1ccon1.
What is the InChIKey of (E)-2-(1,2-oxazol-3-yl)but-2-enoyl chloride?
The InChIKey is QLKNRNIPTXWNDL-GORDUTHDSA-N. The full InChI is InChI=1S/C7H6ClNO2/c1-2-5(7(8)10)6-3-4-11-9-6/h2-4H,1H3/b5-2+.
What are the key properties of (E)-2-(1,2-oxazol-3-yl)but-2-enoyl chloride?
(E)-2-(1,2-oxazol-3-yl)but-2-enoyl chloride has a molecular weight of 171.58 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 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-enoyl chloride is sourced from PubChem (CID 88503761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).