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

C7H5Cl2NO3 — CID 88724488

IUPAC(4,6-dichloro-3-pyridinyl) methyl carbonate
SMILESCOC(=O)Oc1cnc(Cl)cc1Cl
InChIInChI=1S/C7H5Cl2NO3/c1-12-7(11)13-5-3-10-6(9)2-4(5)8/h2-3H,1H3
InChIKeyMYGCQERTKLFRTD-UHFFFAOYSA-N
MW222.03 g/mol
LogP2.53
Rot. Bonds1

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

(4,6-dichloro-3-pyridinyl) methyl carbonate (PubChem CID 88724488) has the molecular formula C7H5Cl2NO3 and a molecular weight of 222.03 g/mol. Its IUPAC name is (4,6-dichloro-3-pyridinyl) methyl carbonate.

Molecular Properties

Compound Name(4,6-dichloro-3-pyridinyl) methyl carbonate
PubChem CID88724488
Molecular FormulaC7H5Cl2NO3
Molecular Weight222.03 g/mol
Exact Mass220.96
IUPAC Name(4,6-dichloro-3-pyridinyl) methyl carbonate
SMILESCOC(=O)Oc1cnc(Cl)cc1Cl
InChIInChI=1S/C7H5Cl2NO3/c1-12-7(11)13-5-3-10-6(9)2-4(5)8/h2-3H,1H3
InChIKeyMYGCQERTKLFRTD-UHFFFAOYSA-N
XLogP2.53
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.03
LogP ≤ 52.53
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) methyl 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) methyl carbonate?
The IUPAC name of (4,6-dichloro-3-pyridinyl) methyl carbonate (CID 88724488) is (4,6-dichloro-3-pyridinyl) methyl carbonate.
What is the SMILES notation for (4,6-dichloro-3-pyridinyl) methyl carbonate?
The canonical SMILES for (4,6-dichloro-3-pyridinyl) methyl carbonate is COC(=O)Oc1cnc(Cl)cc1Cl.
What is the InChIKey of (4,6-dichloro-3-pyridinyl) methyl carbonate?
The InChIKey is MYGCQERTKLFRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NO3/c1-12-7(11)13-5-3-10-6(9)2-4(5)8/h2-3H,1H3.
What are the key properties of (4,6-dichloro-3-pyridinyl) methyl carbonate?
(4,6-dichloro-3-pyridinyl) methyl carbonate has a molecular weight of 222.03 g/mol, XLogP of 2.53, 1 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) methyl carbonate is sourced from PubChem (CID 88724488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).