[4-chloro-3-(2-chloroethyl)-2-pyridinyl]methyl acetate

C10H11Cl2NO2 — CID 138543489

IUPAC[4-chloro-3-(2-chloroethyl)-2-pyridinyl]methyl acetate
SMILESCC(=O)OCc1nccc(Cl)c1CCCl
InChIInChI=1S/C10H11Cl2NO2/c1-7(14)15-6-10-8(2-4-11)9(12)3-5-13-10/h3,5H,2,4,6H2,1H3
InChIKeyNACAURNBPNLGNM-UHFFFAOYSA-N
MW248.11 g/mol
LogP2.58
Rot. Bonds4

About [4-chloro-3-(2-chloroethyl)-2-pyridinyl]methyl acetate

[4-chloro-3-(2-chloroethyl)-2-pyridinyl]methyl acetate (PubChem CID 138543489) has the molecular formula C10H11Cl2NO2 and a molecular weight of 248.11 g/mol. Its IUPAC name is [4-chloro-3-(2-chloroethyl)-2-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[4-chloro-3-(2-chloroethyl)-2-pyridinyl]methyl acetate
PubChem CID138543489
Molecular FormulaC10H11Cl2NO2
Molecular Weight248.11 g/mol
Exact Mass247.02
IUPAC Name[4-chloro-3-(2-chloroethyl)-2-pyridinyl]methyl acetate
SMILESCC(=O)OCc1nccc(Cl)c1CCCl
InChIInChI=1S/C10H11Cl2NO2/c1-7(14)15-6-10-8(2-4-11)9(12)3-5-13-10/h3,5H,2,4,6H2,1H3
InChIKeyNACAURNBPNLGNM-UHFFFAOYSA-N
XLogP2.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(2-chloroethyl)-2-pyridinyl]methyl acetate?
The IUPAC name of [4-chloro-3-(2-chloroethyl)-2-pyridinyl]methyl acetate (CID 138543489) is [4-chloro-3-(2-chloroethyl)-2-pyridinyl]methyl acetate.
What is the SMILES notation for [4-chloro-3-(2-chloroethyl)-2-pyridinyl]methyl acetate?
The canonical SMILES for [4-chloro-3-(2-chloroethyl)-2-pyridinyl]methyl acetate is CC(=O)OCc1nccc(Cl)c1CCCl.
What is the InChIKey of [4-chloro-3-(2-chloroethyl)-2-pyridinyl]methyl acetate?
The InChIKey is NACAURNBPNLGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO2/c1-7(14)15-6-10-8(2-4-11)9(12)3-5-13-10/h3,5H,2,4,6H2,1H3.
What are the key properties of [4-chloro-3-(2-chloroethyl)-2-pyridinyl]methyl acetate?
[4-chloro-3-(2-chloroethyl)-2-pyridinyl]methyl acetate has a molecular weight of 248.11 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(2-chloroethyl)-2-pyridinyl]methyl acetate is sourced from PubChem (CID 138543489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).