tert-butyl 2-chloro-6-ethenylpyridine-4-carboxylate

C12H14ClNO2 — CID 86657031

IUPACtert-butyl 2-chloro-6-ethenylpyridine-4-carboxylate
SMILESC=Cc1cc(C(=O)OC(C)(C)C)cc(Cl)n1
InChIInChI=1S/C12H14ClNO2/c1-5-9-6-8(7-10(13)14-9)11(15)16-12(2,3)4/h5-7H,1H2,2-4H3
InChIKeySPJXFBRCIGPSPA-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.33
Rot. Bonds2

About tert-butyl 2-chloro-6-ethenylpyridine-4-carboxylate

tert-butyl 2-chloro-6-ethenylpyridine-4-carboxylate (PubChem CID 86657031) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-ethenylpyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-ethenylpyridine-4-carboxylate
PubChem CID86657031
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Nametert-butyl 2-chloro-6-ethenylpyridine-4-carboxylate
SMILESC=Cc1cc(C(=O)OC(C)(C)C)cc(Cl)n1
InChIInChI=1S/C12H14ClNO2/c1-5-9-6-8(7-10(13)14-9)11(15)16-12(2,3)4/h5-7H,1H2,2-4H3
InChIKeySPJXFBRCIGPSPA-UHFFFAOYSA-N
XLogP3.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,6-bis(ethenyl)pyridine-4-carboxylate
CID 67027096
methyl 2-chloro-6-ethenylpyridine-4-carboxylate
CID 86081346
tert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate
CID 170948803
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine
CID 158329237
methyl 2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate
CID 146241727
tert-butyl 4-ethenyl-3-hydroxybenzoate
CID 66624692
tert-butyl 3,5-dicarbonochloridoylbenzoate
CID 58288787
methyl 2-chloro-6-(2-ethoxyethenyl)pyridine-4-carboxylate
CID 173129747
tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate
CID 178183576
ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
tert-butyl 2-methoxy-6-methylpyridine-4-carboxylate
CID 133059070
ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate
CID 156759780

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-6-ethenylpyridine-4-carboxylate?
The IUPAC name of tert-butyl 2-chloro-6-ethenylpyridine-4-carboxylate (CID 86657031) is tert-butyl 2-chloro-6-ethenylpyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-6-ethenylpyridine-4-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-6-ethenylpyridine-4-carboxylate is C=Cc1cc(C(=O)OC(C)(C)C)cc(Cl)n1.
What is the InChIKey of tert-butyl 2-chloro-6-ethenylpyridine-4-carboxylate?
The InChIKey is SPJXFBRCIGPSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-5-9-6-8(7-10(13)14-9)11(15)16-12(2,3)4/h5-7H,1H2,2-4H3.
What are the key properties of tert-butyl 2-chloro-6-ethenylpyridine-4-carboxylate?
tert-butyl 2-chloro-6-ethenylpyridine-4-carboxylate has a molecular weight of 239.70 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-6-ethenylpyridine-4-carboxylate is sourced from PubChem (CID 86657031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).