5-tert-butyl-3-chloro-2-cyclopropylpyridine;5-tert-butyl-3-chloro-2-ethoxypyridine

C23H32Cl2N2O — CID 159801228

IUPAC5-tert-butyl-3-chloro-2-cyclopropylpyridine;5-tert-butyl-3-chloro-2-ethoxypyridine
SMILESCC(C)(C)c1cnc(C2CC2)c(Cl)c1.CCOc1ncc(C(C)(C)C)cc1Cl
InChIInChI=1S/C12H16ClN.C11H16ClNO/c1-12(2,3)9-6-10(13)11(14-7-9)8-4-5-8;1-5-14-10-9(12)6-8(7-13-10)11(2,3)4/h6-8H,4-5H2,1-3H3;6-7H,5H2,1-4H3
InChIKeyNJUUJGYNQAIQAF-UHFFFAOYSA-N
MW423.43 g/mol
LogP7.34
Rot. Bonds3

About 5-tert-butyl-3-chloro-2-cyclopropylpyridine;5-tert-butyl-3-chloro-2-ethoxypyridine

5-tert-butyl-3-chloro-2-cyclopropylpyridine;5-tert-butyl-3-chloro-2-ethoxypyridine (PubChem CID 159801228) has the molecular formula C23H32Cl2N2O and a molecular weight of 423.43 g/mol. Its IUPAC name is 5-tert-butyl-3-chloro-2-cyclopropylpyridine;5-tert-butyl-3-chloro-2-ethoxypyridine.

Molecular Properties

Compound Name5-tert-butyl-3-chloro-2-cyclopropylpyridine;5-tert-butyl-3-chloro-2-ethoxypyridine
PubChem CID159801228
Molecular FormulaC23H32Cl2N2O
Molecular Weight423.43 g/mol
Exact Mass422.19
IUPAC Name5-tert-butyl-3-chloro-2-cyclopropylpyridine;5-tert-butyl-3-chloro-2-ethoxypyridine
SMILESCC(C)(C)c1cnc(C2CC2)c(Cl)c1.CCOc1ncc(C(C)(C)C)cc1Cl
InChIInChI=1S/C12H16ClN.C11H16ClNO/c1-12(2,3)9-6-10(13)11(14-7-9)8-4-5-8;1-5-14-10-9(12)6-8(7-13-10)11(2,3)4/h6-8H,4-5H2,1-3H3;6-7H,5H2,1-4H3
InChIKeyNJUUJGYNQAIQAF-UHFFFAOYSA-N
XLogP7.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-chloro-2-cyclopropylpyridine;5-tert-butyl-3-chloro-2-ethoxypyridine?
The IUPAC name of 5-tert-butyl-3-chloro-2-cyclopropylpyridine;5-tert-butyl-3-chloro-2-ethoxypyridine (CID 159801228) is 5-tert-butyl-3-chloro-2-cyclopropylpyridine;5-tert-butyl-3-chloro-2-ethoxypyridine.
What is the SMILES notation for 5-tert-butyl-3-chloro-2-cyclopropylpyridine;5-tert-butyl-3-chloro-2-ethoxypyridine?
The canonical SMILES for 5-tert-butyl-3-chloro-2-cyclopropylpyridine;5-tert-butyl-3-chloro-2-ethoxypyridine is CC(C)(C)c1cnc(C2CC2)c(Cl)c1.CCOc1ncc(C(C)(C)C)cc1Cl.
What is the InChIKey of 5-tert-butyl-3-chloro-2-cyclopropylpyridine;5-tert-butyl-3-chloro-2-ethoxypyridine?
The InChIKey is NJUUJGYNQAIQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN.C11H16ClNO/c1-12(2,3)9-6-10(13)11(14-7-9)8-4-5-8;1-5-14-10-9(12)6-8(7-13-10)11(2,3)4/h6-8H,4-5H2,1-3H3;6-7H,5H2,1-4H3.
What are the key properties of 5-tert-butyl-3-chloro-2-cyclopropylpyridine;5-tert-butyl-3-chloro-2-ethoxypyridine?
5-tert-butyl-3-chloro-2-cyclopropylpyridine;5-tert-butyl-3-chloro-2-ethoxypyridine has a molecular weight of 423.43 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-chloro-2-cyclopropylpyridine;5-tert-butyl-3-chloro-2-ethoxypyridine is sourced from PubChem (CID 159801228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).