tert-butyl (6-chloro-2-pyridinyl) carbonate

C10H12ClNO3 — CID 45073312

IUPACtert-butyl (6-chloro-2-pyridinyl) carbonate
SMILESCC(C)(C)OC(=O)Oc1cccc(Cl)n1
InChIInChI=1S/C10H12ClNO3/c1-10(2,3)15-9(13)14-8-6-4-5-7(11)12-8/h4-6H,1-3H3
InChIKeyZSDVHWGVKJCXLI-UHFFFAOYSA-N
MW229.66 g/mol
LogP3.05
Rot. Bonds1

About tert-butyl (6-chloro-2-pyridinyl) carbonate

tert-butyl (6-chloro-2-pyridinyl) carbonate (PubChem CID 45073312) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is tert-butyl (6-chloro-2-pyridinyl) carbonate.

Molecular Properties

Compound Nametert-butyl (6-chloro-2-pyridinyl) carbonate
PubChem CID45073312
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Nametert-butyl (6-chloro-2-pyridinyl) carbonate
SMILESCC(C)(C)OC(=O)Oc1cccc(Cl)n1
InChIInChI=1S/C10H12ClNO3/c1-10(2,3)15-9(13)14-8-6-4-5-7(11)12-8/h4-6H,1-3H3
InChIKeyZSDVHWGVKJCXLI-UHFFFAOYSA-N
XLogP3.05
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 53.05
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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Related Compounds

tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451
tert-butyl 2-(6-chloro-2-pyridinyl)propanoate
CID 129317588
tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate
CID 20624478
(6-chloro-2-pyridinyl) cyclobutanecarboxylate
CID 174618359
tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+)
CID 177207292
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
2-chloro-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyridine
CID 112587541
tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983
tert-butyl N-(6-chloro-2-pyridinyl)-N-(1-hydroxypropan-2-yl)carbamate
CID 87687103
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl [3-(2-methylpyrimidin-5-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate
CID 156729051
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine
CID 158329237

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6-chloro-2-pyridinyl) carbonate?
The IUPAC name of tert-butyl (6-chloro-2-pyridinyl) carbonate (CID 45073312) is tert-butyl (6-chloro-2-pyridinyl) carbonate.
What is the SMILES notation for tert-butyl (6-chloro-2-pyridinyl) carbonate?
The canonical SMILES for tert-butyl (6-chloro-2-pyridinyl) carbonate is CC(C)(C)OC(=O)Oc1cccc(Cl)n1.
What is the InChIKey of tert-butyl (6-chloro-2-pyridinyl) carbonate?
The InChIKey is ZSDVHWGVKJCXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-10(2,3)15-9(13)14-8-6-4-5-7(11)12-8/h4-6H,1-3H3.
What are the key properties of tert-butyl (6-chloro-2-pyridinyl) carbonate?
tert-butyl (6-chloro-2-pyridinyl) carbonate has a molecular weight of 229.66 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6-chloro-2-pyridinyl) carbonate is sourced from PubChem (CID 45073312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).