tert-butyl 6-chloropyridine-2-carboxylate

C10H12ClNO2 — CID 53217451

IUPACtert-butyl 6-chloropyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc(Cl)n1
InChIInChI=1S/C10H12ClNO2/c1-10(2,3)14-9(13)7-5-4-6-8(11)12-7/h4-6H,1-3H3
InChIKeyDVPHJLOQDYBPAW-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.69
Rot. Bonds1

About tert-butyl 6-chloropyridine-2-carboxylate

tert-butyl 6-chloropyridine-2-carboxylate (PubChem CID 53217451) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is tert-butyl 6-chloropyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloropyridine-2-carboxylate
PubChem CID53217451
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Nametert-butyl 6-chloropyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc(Cl)n1
InChIInChI=1S/C10H12ClNO2/c1-10(2,3)14-9(13)7-5-4-6-8(11)12-7/h4-6H,1-3H3
InChIKeyDVPHJLOQDYBPAW-UHFFFAOYSA-N
XLogP2.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.69
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 (6-chloro-2-pyridinyl) carbonate
CID 45073312
bis(6-chloro-2-pyridinyl)methanone
CID 102384352
tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 119081533
tert-butyl 2-(6-chloro-2-pyridinyl)propanoate
CID 129317588
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine
CID 158329237
tert-butyl (2R)-1-(6-chloropyridine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80999997
tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate
CID 20624478
tert-butyl 4-chloroquinoline-2-carboxylate
CID 63839515
6-chloro-N-propan-2-ylpyridine-2-carboxamide
CID 24903389
tert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate
CID 167881776
4-methylpentyl 6-chloropyridine-2-carboxylate
CID 63841499
tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+)
CID 177207292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloropyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-chloropyridine-2-carboxylate (CID 53217451) is tert-butyl 6-chloropyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloropyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloropyridine-2-carboxylate is CC(C)(C)OC(=O)c1cccc(Cl)n1.
What is the InChIKey of tert-butyl 6-chloropyridine-2-carboxylate?
The InChIKey is DVPHJLOQDYBPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-10(2,3)14-9(13)7-5-4-6-8(11)12-7/h4-6H,1-3H3.
What are the key properties of tert-butyl 6-chloropyridine-2-carboxylate?
tert-butyl 6-chloropyridine-2-carboxylate has a molecular weight of 213.66 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloropyridine-2-carboxylate is sourced from PubChem (CID 53217451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).