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

C8H10ClNO3 — CID 10512367

IUPACethyl 3-(chloromethyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(CCl)noc1C
InChIInChI=1S/C8H10ClNO3/c1-3-12-8(11)7-5(2)13-10-6(7)4-9/h3-4H2,1-2H3
InChIKeyPPFRRWXGHMKDLQ-UHFFFAOYSA-N
MW203.62 g/mol
LogP1.90
Rot. Bonds3

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

ethyl 3-(chloromethyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 10512367) has the molecular formula C8H10ClNO3 and a molecular weight of 203.62 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID10512367
Molecular FormulaC8H10ClNO3
Molecular Weight203.62 g/mol
Exact Mass203.03
IUPAC Nameethyl 3-(chloromethyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(CCl)noc1C
InChIInChI=1S/C8H10ClNO3/c1-3-12-8(11)7-5(2)13-10-6(7)4-9/h3-4H2,1-2H3
InChIKeyPPFRRWXGHMKDLQ-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(chloromethyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 10512367) is ethyl 3-(chloromethyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(chloromethyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(chloromethyl)-5-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(CCl)noc1C.
What is the InChIKey of ethyl 3-(chloromethyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is PPFRRWXGHMKDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO3/c1-3-12-8(11)7-5(2)13-10-6(7)4-9/h3-4H2,1-2H3.
What are the key properties of ethyl 3-(chloromethyl)-5-methyl-1,2-oxazole-4-carboxylate?
ethyl 3-(chloromethyl)-5-methyl-1,2-oxazole-4-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 3-(chloromethyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 10512367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).