methyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate

C15H9Cl3N2O3 — CID 166756395

IUPACmethyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(Cl)c(N2Cc3ccccc3C2=O)c1Cl
InChIInChI=1S/C15H9Cl3N2O3/c1-23-15(22)11-9(16)12(10(17)13(18)19-11)20-6-7-4-2-3-5-8(7)14(20)21/h2-5H,6H2,1H3
InChIKeyYHXFJMDWONFOLQ-UHFFFAOYSA-N
MW371.61 g/mol
LogP3.99
Rot. Bonds2

About methyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate

methyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate (PubChem CID 166756395) has the molecular formula C15H9Cl3N2O3 and a molecular weight of 371.61 g/mol. Its IUPAC name is methyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate
PubChem CID166756395
Molecular FormulaC15H9Cl3N2O3
Molecular Weight371.61 g/mol
Exact Mass369.97
IUPAC Namemethyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(Cl)c(N2Cc3ccccc3C2=O)c1Cl
InChIInChI=1S/C15H9Cl3N2O3/c1-23-15(22)11-9(16)12(10(17)13(18)19-11)20-6-7-4-2-3-5-8(7)14(20)21/h2-5H,6H2,1H3
InChIKeyYHXFJMDWONFOLQ-UHFFFAOYSA-N
XLogP3.99
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.61
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate 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 methyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate (CID 166756395) is methyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate is COC(=O)c1nc(Cl)c(Cl)c(N2Cc3ccccc3C2=O)c1Cl.
What is the InChIKey of methyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate?
The InChIKey is YHXFJMDWONFOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N2O3/c1-23-15(22)11-9(16)12(10(17)13(18)19-11)20-6-7-4-2-3-5-8(7)14(20)21/h2-5H,6H2,1H3.
What are the key properties of methyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate?
methyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate has a molecular weight of 371.61 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5,6-trichloro-4-(3-oxo-1H-isoindol-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 166756395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).