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

C9H10ClNO2 — CID 87555403

IUPAC(6-chloro-2-methyl-3-pyridinyl)methyl acetate
SMILESCC(=O)OCc1ccc(Cl)nc1C
InChIInChI=1S/C9H10ClNO2/c1-6-8(5-13-7(2)12)3-4-9(10)11-6/h3-4H,5H2,1-2H3
InChIKeyXMAHPHPBRYBOEQ-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.11
Rot. Bonds2

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

(6-chloro-2-methyl-3-pyridinyl)methyl acetate (PubChem CID 87555403) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is (6-chloro-2-methyl-3-pyridinyl)methyl acetate.

Molecular Properties

Compound Name(6-chloro-2-methyl-3-pyridinyl)methyl acetate
PubChem CID87555403
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name(6-chloro-2-methyl-3-pyridinyl)methyl acetate
SMILESCC(=O)OCc1ccc(Cl)nc1C
InChIInChI=1S/C9H10ClNO2/c1-6-8(5-13-7(2)12)3-4-9(10)11-6/h3-4H,5H2,1-2H3
InChIKeyXMAHPHPBRYBOEQ-UHFFFAOYSA-N
XLogP2.11
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.11
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 acetate?
The IUPAC name of (6-chloro-2-methyl-3-pyridinyl)methyl acetate (CID 87555403) is (6-chloro-2-methyl-3-pyridinyl)methyl acetate.
What is the SMILES notation for (6-chloro-2-methyl-3-pyridinyl)methyl acetate?
The canonical SMILES for (6-chloro-2-methyl-3-pyridinyl)methyl acetate is CC(=O)OCc1ccc(Cl)nc1C.
What is the InChIKey of (6-chloro-2-methyl-3-pyridinyl)methyl acetate?
The InChIKey is XMAHPHPBRYBOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-6-8(5-13-7(2)12)3-4-9(10)11-6/h3-4H,5H2,1-2H3.
What are the key properties of (6-chloro-2-methyl-3-pyridinyl)methyl acetate?
(6-chloro-2-methyl-3-pyridinyl)methyl acetate has a molecular weight of 199.64 g/mol, XLogP of 2.11, 2 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 acetate is sourced from PubChem (CID 87555403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).