(3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate

C14H9Cl4NO2 — CID 16552943

IUPAC(3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C14H9Cl4NO2/c1-6-3-7(2)5-8(4-6)21-14(20)12-10(16)9(15)11(17)13(18)19-12/h3-5H,1-2H3
InChIKeyGSRXWSNLMMYIMD-UHFFFAOYSA-N
MW365.04 g/mol
LogP5.53
Rot. Bonds2

About (3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate

(3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 16552943) has the molecular formula C14H9Cl4NO2 and a molecular weight of 365.04 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID16552943
Molecular FormulaC14H9Cl4NO2
Molecular Weight365.04 g/mol
Exact Mass362.94
IUPAC Name(3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C14H9Cl4NO2/c1-6-3-7(2)5-8(4-6)21-14(20)12-10(16)9(15)11(17)13(18)19-12/h3-5H,1-2H3
InChIKeyGSRXWSNLMMYIMD-UHFFFAOYSA-N
XLogP5.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.04
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 16552943) is (3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate is Cc1cc(C)cc(OC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)c1.
What is the InChIKey of (3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is GSRXWSNLMMYIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl4NO2/c1-6-3-7(2)5-8(4-6)21-14(20)12-10(16)9(15)11(17)13(18)19-12/h3-5H,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate?
(3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 365.04 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 16552943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).