tert-butyl 2-chloropyridine-3-carboxylate

C10H12ClNO2 — CID 11195236

IUPACtert-butyl 2-chloropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cccnc1Cl
InChIInChI=1S/C10H12ClNO2/c1-10(2,3)14-9(13)7-5-4-6-12-8(7)11/h4-6H,1-3H3
InChIKeyBKRYJISKTILWAE-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.69
Rot. Bonds1

About tert-butyl 2-chloropyridine-3-carboxylate

tert-butyl 2-chloropyridine-3-carboxylate (PubChem CID 11195236) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is tert-butyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloropyridine-3-carboxylate
PubChem CID11195236
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Nametert-butyl 2-chloropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cccnc1Cl
InChIInChI=1S/C10H12ClNO2/c1-10(2,3)14-9(13)7-5-4-6-12-8(7)11/h4-6H,1-3H3
InChIKeyBKRYJISKTILWAE-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloropyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-chloropyridine-3-carboxylate (CID 11195236) is tert-butyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-chloropyridine-3-carboxylate is CC(C)(C)OC(=O)c1cccnc1Cl.
What is the InChIKey of tert-butyl 2-chloropyridine-3-carboxylate?
The InChIKey is BKRYJISKTILWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-10(2,3)14-9(13)7-5-4-6-12-8(7)11/h4-6H,1-3H3.
What are the key properties of tert-butyl 2-chloropyridine-3-carboxylate?
tert-butyl 2-chloropyridine-3-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 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 11195236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).