methyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate

C12H14ClNO3 — CID 178200817

IUPACmethyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C2CCCCO2)nc1Cl
InChIInChI=1S/C12H14ClNO3/c1-16-12(15)8-5-6-9(14-11(8)13)10-4-2-3-7-17-10/h5-6,10H,2-4,7H2,1H3
InChIKeyGJJISHURTILPNX-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.76
Rot. Bonds2

About methyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate

methyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate (PubChem CID 178200817) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate
PubChem CID178200817
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C2CCCCO2)nc1Cl
InChIInChI=1S/C12H14ClNO3/c1-16-12(15)8-5-6-9(14-11(8)13)10-4-2-3-7-17-10/h5-6,10H,2-4,7H2,1H3
InChIKeyGJJISHURTILPNX-UHFFFAOYSA-N
XLogP2.76
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate (CID 178200817) is methyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate is COC(=O)c1ccc(C2CCCCO2)nc1Cl.
What is the InChIKey of methyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate?
The InChIKey is GJJISHURTILPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-16-12(15)8-5-6-9(14-11(8)13)10-4-2-3-7-17-10/h5-6,10H,2-4,7H2,1H3.
What are the key properties of methyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate?
methyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate has a molecular weight of 255.70 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 178200817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).