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

C7H8ClNO3 — CID 50896490

IUPACmethyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1noc(C)c1CCl
InChIInChI=1S/C7H8ClNO3/c1-4-5(3-8)6(9-12-4)7(10)11-2/h3H2,1-2H3
InChIKeyQEMGAHVFVGNBDY-UHFFFAOYSA-N
MW189.60 g/mol
LogP1.51
Rot. Bonds2

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

methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 50896490) has the molecular formula C7H8ClNO3 and a molecular weight of 189.60 g/mol. Its IUPAC name is methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
PubChem CID50896490
Molecular FormulaC7H8ClNO3
Molecular Weight189.60 g/mol
Exact Mass189.02
IUPAC Namemethyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1noc(C)c1CCl
InChIInChI=1S/C7H8ClNO3/c1-4-5(3-8)6(9-12-4)7(10)11-2/h3H2,1-2H3
InChIKeyQEMGAHVFVGNBDY-UHFFFAOYSA-N
XLogP1.51
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.60
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-bromo-4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxylate
CID 19616482
methyl 4-ethenyl-5-methyl-1,2-oxazole-3-carboxylate
CID 152577748
ethyl 4-(2-hydroxyethyl)-5-methyl-1,2-oxazole-3-carboxylate
CID 102317194
4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride
CID 22500933
methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 103118315
4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate
CID 160813893
tert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate
CID 166524927
ethyl 4,5-dimethyl-1,2-oxazole-3-carboxylate
CID 11629661
4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
CID 166604179
methyl 2-(chloromethyl)-3,6-dimethylbenzoate
CID 171019324
methyl 4-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2-oxazole-3-carboxylate
CID 95720331
methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955668

Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate (CID 50896490) is methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate is COC(=O)c1noc(C)c1CCl.
What is the InChIKey of methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is QEMGAHVFVGNBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO3/c1-4-5(3-8)6(9-12-4)7(10)11-2/h3H2,1-2H3.
What are the key properties of methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate?
methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 189.60 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 50896490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).