prop-2-enyl 2-chloro-1,3-oxazole-4-carboxylate

C7H6ClNO3 — CID 67547724

IUPACprop-2-enyl 2-chloro-1,3-oxazole-4-carboxylate
SMILESC=CCOC(=O)c1coc(Cl)n1
InChIInChI=1S/C7H6ClNO3/c1-2-3-11-6(10)5-4-12-7(8)9-5/h2,4H,1,3H2
InChIKeyHFRDBPKDBHQIGU-UHFFFAOYSA-N
MW187.58 g/mol
LogP1.67
Rot. Bonds3

About prop-2-enyl 2-chloro-1,3-oxazole-4-carboxylate

prop-2-enyl 2-chloro-1,3-oxazole-4-carboxylate (PubChem CID 67547724) has the molecular formula C7H6ClNO3 and a molecular weight of 187.58 g/mol. Its IUPAC name is prop-2-enyl 2-chloro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-chloro-1,3-oxazole-4-carboxylate
PubChem CID67547724
Molecular FormulaC7H6ClNO3
Molecular Weight187.58 g/mol
Exact Mass187.00
IUPAC Nameprop-2-enyl 2-chloro-1,3-oxazole-4-carboxylate
SMILESC=CCOC(=O)c1coc(Cl)n1
InChIInChI=1S/C7H6ClNO3/c1-2-3-11-6(10)5-4-12-7(8)9-5/h2,4H,1,3H2
InChIKeyHFRDBPKDBHQIGU-UHFFFAOYSA-N
XLogP1.67
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.58
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-chloro-1,3-oxazole-4-carboxylate?
The IUPAC name of prop-2-enyl 2-chloro-1,3-oxazole-4-carboxylate (CID 67547724) is prop-2-enyl 2-chloro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 2-chloro-1,3-oxazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 2-chloro-1,3-oxazole-4-carboxylate is C=CCOC(=O)c1coc(Cl)n1.
What is the InChIKey of prop-2-enyl 2-chloro-1,3-oxazole-4-carboxylate?
The InChIKey is HFRDBPKDBHQIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO3/c1-2-3-11-6(10)5-4-12-7(8)9-5/h2,4H,1,3H2.
What are the key properties of prop-2-enyl 2-chloro-1,3-oxazole-4-carboxylate?
prop-2-enyl 2-chloro-1,3-oxazole-4-carboxylate has a molecular weight of 187.58 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-chloro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 67547724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).