methyl 3-(chloromethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylate

C10H11ClN2O4 — CID 11958555

IUPACmethyl 3-(chloromethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylate
SMILESC=CCNC(=O)c1onc(CCl)c1C(=O)OC
InChIInChI=1S/C10H11ClN2O4/c1-3-4-12-9(14)8-7(10(15)16-2)6(5-11)13-17-8/h3H,1,4-5H2,2H3,(H,12,14)
InChIKeyAYKMTIYMNBPQED-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.12
Rot. Bonds5

About methyl 3-(chloromethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylate

methyl 3-(chloromethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylate (PubChem CID 11958555) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is methyl 3-(chloromethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(chloromethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylate
PubChem CID11958555
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Namemethyl 3-(chloromethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylate
SMILESC=CCNC(=O)c1onc(CCl)c1C(=O)OC
InChIInChI=1S/C10H11ClN2O4/c1-3-4-12-9(14)8-7(10(15)16-2)6(5-11)13-17-8/h3H,1,4-5H2,2H3,(H,12,14)
InChIKeyAYKMTIYMNBPQED-UHFFFAOYSA-N
XLogP1.12
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(chloromethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(chloromethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylate (CID 11958555) is methyl 3-(chloromethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(chloromethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(chloromethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylate is C=CCNC(=O)c1onc(CCl)c1C(=O)OC.
What is the InChIKey of methyl 3-(chloromethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylate?
The InChIKey is AYKMTIYMNBPQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-3-4-12-9(14)8-7(10(15)16-2)6(5-11)13-17-8/h3H,1,4-5H2,2H3,(H,12,14).
What are the key properties of methyl 3-(chloromethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylate?
methyl 3-(chloromethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylate has a molecular weight of 258.66 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(chloromethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 11958555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).