tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate

C11H11ClN2O2 — CID 163275997

IUPACtert-butyl 3-chloro-6-cyanopyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(C#N)ccc1Cl
InChIInChI=1S/C11H11ClN2O2/c1-11(2,3)16-10(15)9-8(12)5-4-7(6-13)14-9/h4-5H,1-3H3
InChIKeyOGOZNLRLDWBFEN-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.56
Rot. Bonds1

About tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate

tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate (PubChem CID 163275997) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-6-cyanopyridine-2-carboxylate
PubChem CID163275997
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Nametert-butyl 3-chloro-6-cyanopyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(C#N)ccc1Cl
InChIInChI=1S/C11H11ClN2O2/c1-11(2,3)16-10(15)9-8(12)5-4-7(6-13)14-9/h4-5H,1-3H3
InChIKeyOGOZNLRLDWBFEN-UHFFFAOYSA-N
XLogP2.56
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate (CID 163275997) is tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate is CC(C)(C)OC(=O)c1nc(C#N)ccc1Cl.
What is the InChIKey of tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate?
The InChIKey is OGOZNLRLDWBFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-11(2,3)16-10(15)9-8(12)5-4-7(6-13)14-9/h4-5H,1-3H3.
What are the key properties of tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate?
tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate has a molecular weight of 238.67 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate is sourced from PubChem (CID 163275997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).