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

C8H10ClNO3 — CID 7174213

IUPACethyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1CCl
InChIInChI=1S/C8H10ClNO3/c1-3-12-8(11)7-6(4-9)5(2)13-10-7/h3-4H2,1-2H3
InChIKeyMIIDXFUCLVBTAA-UHFFFAOYSA-N
MW203.62 g/mol
LogP1.90
Rot. Bonds3

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

ethyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 7174213) has the molecular formula C8H10ClNO3 and a molecular weight of 203.62 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
PubChem CID7174213
Molecular FormulaC8H10ClNO3
Molecular Weight203.62 g/mol
Exact Mass203.03
IUPAC Nameethyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1CCl
InChIInChI=1S/C8H10ClNO3/c1-3-12-8(11)7-6(4-9)5(2)13-10-7/h3-4H2,1-2H3
InChIKeyMIIDXFUCLVBTAA-UHFFFAOYSA-N
XLogP1.90
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.62
LogP ≤ 51.90
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

3-Isoxazolecarboxylic acid, 4-acetyl-5-methyl-, ethyl ester
CID 27536
Methyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate
CID 2799417
Ethyl 5-chloromethylisoxazole-3-carboxylate
CID 14674306
4-(Methoxymethyl)-5-methyl-3-isoxazolecarboxylic acid
CID 16490802
Methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
CID 50896490
Methyl 4-ethoxycarbonyl-5-methylisoxazole-3-carboxylate
CID 15682534
3,4-Isoxazoledicarboxylic acid, 5-methyl-, 3-ethyl 4-methyl ester
CID 5325762
Methyl 5-methyl-4-(trifluoromethyl)-3-isoxazolecarboxylate
CID 130141005
Methyl 4-(difluoromethyl)-5-methyl-1,2-oxazole-3-carboxylate
CID 156770317
Dimethyl 5-methylisoxazole-3,4-dicarboxylate
CID 12720322
Ethyl 5-methyl-4-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,2-oxazole-3-carboxylate
CID 11822133
Diethyl 5-(trifluoromethyl)-3,4-isoxazoledicarboxylate
CID 1473875

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate (CID 7174213) is ethyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C)c1CCl.
What is the InChIKey of ethyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is MIIDXFUCLVBTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO3/c1-3-12-8(11)7-6(4-9)5(2)13-10-7/h3-4H2,1-2H3.
What are the key properties of ethyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate?
ethyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 203.62 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 7174213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).