(6-tert-butyl-4-chloro-2-pyridinyl)methyl acetate

C12H16ClNO2 — CID 137354820

IUPAC(6-tert-butyl-4-chloro-2-pyridinyl)methyl acetate
SMILESCC(=O)OCc1cc(Cl)cc(C(C)(C)C)n1
InChIInChI=1S/C12H16ClNO2/c1-8(15)16-7-10-5-9(13)6-11(14-10)12(2,3)4/h5-6H,7H2,1-4H3
InChIKeySWRZZQGMGCYTMT-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.10
Rot. Bonds2

About (6-tert-butyl-4-chloro-2-pyridinyl)methyl acetate

(6-tert-butyl-4-chloro-2-pyridinyl)methyl acetate (PubChem CID 137354820) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is (6-tert-butyl-4-chloro-2-pyridinyl)methyl acetate.

Molecular Properties

Compound Name(6-tert-butyl-4-chloro-2-pyridinyl)methyl acetate
PubChem CID137354820
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name(6-tert-butyl-4-chloro-2-pyridinyl)methyl acetate
SMILESCC(=O)OCc1cc(Cl)cc(C(C)(C)C)n1
InChIInChI=1S/C12H16ClNO2/c1-8(15)16-7-10-5-9(13)6-11(14-10)12(2,3)4/h5-6H,7H2,1-4H3
InChIKeySWRZZQGMGCYTMT-UHFFFAOYSA-N
XLogP3.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-tert-butyl-4-chloro-2-pyridinyl)methyl acetate?
The IUPAC name of (6-tert-butyl-4-chloro-2-pyridinyl)methyl acetate (CID 137354820) is (6-tert-butyl-4-chloro-2-pyridinyl)methyl acetate.
What is the SMILES notation for (6-tert-butyl-4-chloro-2-pyridinyl)methyl acetate?
The canonical SMILES for (6-tert-butyl-4-chloro-2-pyridinyl)methyl acetate is CC(=O)OCc1cc(Cl)cc(C(C)(C)C)n1.
What is the InChIKey of (6-tert-butyl-4-chloro-2-pyridinyl)methyl acetate?
The InChIKey is SWRZZQGMGCYTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(15)16-7-10-5-9(13)6-11(14-10)12(2,3)4/h5-6H,7H2,1-4H3.
What are the key properties of (6-tert-butyl-4-chloro-2-pyridinyl)methyl acetate?
(6-tert-butyl-4-chloro-2-pyridinyl)methyl acetate has a molecular weight of 241.72 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butyl-4-chloro-2-pyridinyl)methyl acetate is sourced from PubChem (CID 137354820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).