(4,6-dichloro-3-pyridinyl) ethyl carbonate

C8H7Cl2NO3 — CID 87607331

IUPAC(4,6-dichloro-3-pyridinyl) ethyl carbonate
SMILESCCOC(=O)Oc1cnc(Cl)cc1Cl
InChIInChI=1S/C8H7Cl2NO3/c1-2-13-8(12)14-6-4-11-7(10)3-5(6)9/h3-4H,2H2,1H3
InChIKeyQAHBPPUCCURMPR-UHFFFAOYSA-N
MW236.05 g/mol
LogP2.92
Rot. Bonds2

About (4,6-dichloro-3-pyridinyl) ethyl carbonate

(4,6-dichloro-3-pyridinyl) ethyl carbonate (PubChem CID 87607331) has the molecular formula C8H7Cl2NO3 and a molecular weight of 236.05 g/mol. Its IUPAC name is (4,6-dichloro-3-pyridinyl) ethyl carbonate.

Molecular Properties

Compound Name(4,6-dichloro-3-pyridinyl) ethyl carbonate
PubChem CID87607331
Molecular FormulaC8H7Cl2NO3
Molecular Weight236.05 g/mol
Exact Mass234.98
IUPAC Name(4,6-dichloro-3-pyridinyl) ethyl carbonate
SMILESCCOC(=O)Oc1cnc(Cl)cc1Cl
InChIInChI=1S/C8H7Cl2NO3/c1-2-13-8(12)14-6-4-11-7(10)3-5(6)9/h3-4H,2H2,1H3
InChIKeyQAHBPPUCCURMPR-UHFFFAOYSA-N
XLogP2.92
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.05
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4,6-dichloro-3-pyridinyl) ethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4,6-dichloro-3-pyridinyl) ethyl carbonate?
The IUPAC name of (4,6-dichloro-3-pyridinyl) ethyl carbonate (CID 87607331) is (4,6-dichloro-3-pyridinyl) ethyl carbonate.
What is the SMILES notation for (4,6-dichloro-3-pyridinyl) ethyl carbonate?
The canonical SMILES for (4,6-dichloro-3-pyridinyl) ethyl carbonate is CCOC(=O)Oc1cnc(Cl)cc1Cl.
What is the InChIKey of (4,6-dichloro-3-pyridinyl) ethyl carbonate?
The InChIKey is QAHBPPUCCURMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO3/c1-2-13-8(12)14-6-4-11-7(10)3-5(6)9/h3-4H,2H2,1H3.
What are the key properties of (4,6-dichloro-3-pyridinyl) ethyl carbonate?
(4,6-dichloro-3-pyridinyl) ethyl carbonate has a molecular weight of 236.05 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-3-pyridinyl) ethyl carbonate is sourced from PubChem (CID 87607331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).