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

C11H9ClN2O3 — CID 57425435

IUPACmethyl 3-(2-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2cccnc2Cl)noc1C
InChIInChI=1S/C11H9ClN2O3/c1-6-8(11(15)16-2)9(14-17-6)7-4-3-5-13-10(7)12/h3-5H,1-2H3
InChIKeyWPHNCUAUEHKXMA-UHFFFAOYSA-N
MW252.66 g/mol
LogP2.49
Rot. Bonds2

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

methyl 3-(2-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 57425435) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is methyl 3-(2-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID57425435
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Namemethyl 3-(2-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2cccnc2Cl)noc1C
InChIInChI=1S/C11H9ClN2O3/c1-6-8(11(15)16-2)9(14-17-6)7-4-3-5-13-10(7)12/h3-5H,1-2H3
InChIKeyWPHNCUAUEHKXMA-UHFFFAOYSA-N
XLogP2.49
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 52.49
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

methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
methoxymethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9114662
methyl 4,6-bis(2-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate
CID 10571417
3-(2-bromo-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylic acid
CID 165454204
methyl 3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 82135015
phenacyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 1016479
methyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate
CID 1486860
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
CID 121187368
5-methyl-3-(2-phenylphenyl)-1,2-oxazole-4-carboxylic acid
CID 86037624
dimethyl 3-(2,6-dichlorophenyl)-1,2-oxazole-4,5-dicarboxylate
CID 2726491
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7377041
cyclohexane;methyl 2-chloropyridine-3-carboxylate
CID 175229380

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(2-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 57425435) is methyl 3-(2-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(2-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2cccnc2Cl)noc1C.
What is the InChIKey of methyl 3-(2-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is WPHNCUAUEHKXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c1-6-8(11(15)16-2)9(14-17-6)7-4-3-5-13-10(7)12/h3-5H,1-2H3.
What are the key properties of methyl 3-(2-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate?
methyl 3-(2-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 252.66 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 57425435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).