(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloropyridine-3-carboxylate

C12H11ClN2O3 — CID 2098487

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloropyridine-3-carboxylate
SMILESCc1noc(C)c1COC(=O)c1cccnc1Cl
InChIInChI=1S/C12H11ClN2O3/c1-7-10(8(2)18-15-7)6-17-12(16)9-4-3-5-14-11(9)13/h3-5H,6H2,1-2H3
InChIKeyLMJTUBKMIZMVFY-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.70
Rot. Bonds3

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloropyridine-3-carboxylate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloropyridine-3-carboxylate (PubChem CID 2098487) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloropyridine-3-carboxylate
PubChem CID2098487
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloropyridine-3-carboxylate
SMILESCc1noc(C)c1COC(=O)c1cccnc1Cl
InChIInChI=1S/C12H11ClN2O3/c1-7-10(8(2)18-15-7)6-17-12(16)9-4-3-5-14-11(9)13/h3-5H,6H2,1-2H3
InChIKeyLMJTUBKMIZMVFY-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloropyridine-3-carboxylate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloropyridine-3-carboxylate (CID 2098487) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloropyridine-3-carboxylate is Cc1noc(C)c1COC(=O)c1cccnc1Cl.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloropyridine-3-carboxylate?
The InChIKey is LMJTUBKMIZMVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-7-10(8(2)18-15-7)6-17-12(16)9-4-3-5-14-11(9)13/h3-5H,6H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloropyridine-3-carboxylate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloropyridine-3-carboxylate has a molecular weight of 266.68 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2098487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).