(6-chloro-2-methyl-3-pyridinyl)methyl butanoate

C11H14ClNO2 — CID 90992360

IUPAC(6-chloro-2-methyl-3-pyridinyl)methyl butanoate
SMILESCCCC(=O)OCc1ccc(Cl)nc1C
InChIInChI=1S/C11H14ClNO2/c1-3-4-11(14)15-7-9-5-6-10(12)13-8(9)2/h5-6H,3-4,7H2,1-2H3
InChIKeySTGZOENHMHVIOA-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.89
Rot. Bonds4

About (6-chloro-2-methyl-3-pyridinyl)methyl butanoate

(6-chloro-2-methyl-3-pyridinyl)methyl butanoate (PubChem CID 90992360) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is (6-chloro-2-methyl-3-pyridinyl)methyl butanoate.

Molecular Properties

Compound Name(6-chloro-2-methyl-3-pyridinyl)methyl butanoate
PubChem CID90992360
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name(6-chloro-2-methyl-3-pyridinyl)methyl butanoate
SMILESCCCC(=O)OCc1ccc(Cl)nc1C
InChIInChI=1S/C11H14ClNO2/c1-3-4-11(14)15-7-9-5-6-10(12)13-8(9)2/h5-6H,3-4,7H2,1-2H3
InChIKeySTGZOENHMHVIOA-UHFFFAOYSA-N
XLogP2.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.89
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 (6-chloro-2-methyl-3-pyridinyl)methyl butanoate?
The IUPAC name of (6-chloro-2-methyl-3-pyridinyl)methyl butanoate (CID 90992360) is (6-chloro-2-methyl-3-pyridinyl)methyl butanoate.
What is the SMILES notation for (6-chloro-2-methyl-3-pyridinyl)methyl butanoate?
The canonical SMILES for (6-chloro-2-methyl-3-pyridinyl)methyl butanoate is CCCC(=O)OCc1ccc(Cl)nc1C.
What is the InChIKey of (6-chloro-2-methyl-3-pyridinyl)methyl butanoate?
The InChIKey is STGZOENHMHVIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-3-4-11(14)15-7-9-5-6-10(12)13-8(9)2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of (6-chloro-2-methyl-3-pyridinyl)methyl butanoate?
(6-chloro-2-methyl-3-pyridinyl)methyl butanoate has a molecular weight of 227.69 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-methyl-3-pyridinyl)methyl butanoate is sourced from PubChem (CID 90992360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).