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

C6H6ClNO3 — CID 2763199

IUPACmethyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CCl)n1
InChIInChI=1S/C6H6ClNO3/c1-10-6(9)4-3-11-5(2-7)8-4/h3H,2H2,1H3
InChIKeyCMUKPCIZFMTLKD-UHFFFAOYSA-N
MW175.57 g/mol
LogP1.20
Rot. Bonds2

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

methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate (PubChem CID 2763199) has the molecular formula C6H6ClNO3 and a molecular weight of 175.57 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate
PubChem CID2763199
Molecular FormulaC6H6ClNO3
Molecular Weight175.57 g/mol
Exact Mass175.00
IUPAC Namemethyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CCl)n1
InChIInChI=1S/C6H6ClNO3/c1-10-6(9)4-3-11-5(2-7)8-4/h3H,2H2,1H3
InChIKeyCMUKPCIZFMTLKD-UHFFFAOYSA-N
XLogP1.20
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.57
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate (CID 2763199) is methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CCl)n1.
What is the InChIKey of methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate?
The InChIKey is CMUKPCIZFMTLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO3/c1-10-6(9)4-3-11-5(2-7)8-4/h3H,2H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate?
methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 175.57 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 2763199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).