ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate

C12H11ClN2O3 — CID 134588402

IUPACethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)nc2)noc1C
InChIInChI=1S/C12H11ClN2O3/c1-3-17-12(16)10-7(2)18-15-11(10)8-4-5-9(13)14-6-8/h4-6H,3H2,1-2H3
InChIKeyZXVRDLCGYBXBER-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.88
Rot. Bonds3

About ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate

ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 134588402) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID134588402
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Nameethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)nc2)noc1C
InChIInChI=1S/C12H11ClN2O3/c1-3-17-12(16)10-7(2)18-15-11(10)8-4-5-9(13)14-6-8/h4-6H,3H2,1-2H3
InChIKeyZXVRDLCGYBXBER-UHFFFAOYSA-N
XLogP2.88
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-4-carboxylate
CID 134588386
ethyl 5-(fluoromethyl)-3-(6-methyl-3-pyridinyl)-1,2-oxazole-4-carboxylate
CID 134588302
ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 131868454
ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate
CID 1486610
ethyl 5-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxylate
CID 134367383
ethyl 3-(4-chlorophenyl)-5-phenyl-1,2-oxazole-4-carboxylate
CID 131867124
ethyl 3-acridin-9-yl-5-methyl-1,2-oxazole-4-carboxylate
CID 10065337
ethyl 5-methyl-3-(2-methylnaphthalen-1-yl)-1,2-oxazole-4-carboxylate
CID 102309200
2-(2-chlorophenoxy)ethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2614294
ethyl 3-(4-chlorophenyl)-5-(propanoylamino)-1,2-oxazole-4-carboxylate
CID 108742866
ethyl 5-amino-3-(4-bromophenyl)-1,2-oxazole-4-carboxylate
CID 59145411
2-benzoyloxyethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 42977015

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 134588402) is ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)nc2)noc1C.
What is the InChIKey of ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is ZXVRDLCGYBXBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-3-17-12(16)10-7(2)18-15-11(10)8-4-5-9(13)14-6-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate?
ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 266.68 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 134588402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).