methyl 6-acetamido-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate

C15H11Cl3N2O3 — CID 134942938

IUPACmethyl 6-acetamido-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(NC(C)=O)n1
InChIInChI=1S/C15H11Cl3N2O3/c1-7(21)19-14-9(3-4-12(20-14)15(22)23-2)10-5-8(16)6-11(17)13(10)18/h3-6H,1-2H3,(H,19,20,21)
InChIKeyVYWVVLVRCFIWAO-UHFFFAOYSA-N
MW373.62 g/mol
LogP4.45
Rot. Bonds3

About methyl 6-acetamido-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate

methyl 6-acetamido-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate (PubChem CID 134942938) has the molecular formula C15H11Cl3N2O3 and a molecular weight of 373.62 g/mol. Its IUPAC name is methyl 6-acetamido-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetamido-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate
PubChem CID134942938
Molecular FormulaC15H11Cl3N2O3
Molecular Weight373.62 g/mol
Exact Mass371.98
IUPAC Namemethyl 6-acetamido-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(NC(C)=O)n1
InChIInChI=1S/C15H11Cl3N2O3/c1-7(21)19-14-9(3-4-12(20-14)15(22)23-2)10-5-8(16)6-11(17)13(10)18/h3-6H,1-2H3,(H,19,20,21)
InChIKeyVYWVVLVRCFIWAO-UHFFFAOYSA-N
XLogP4.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.62
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-acetamido-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-acetamido-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate (CID 134942938) is methyl 6-acetamido-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-acetamido-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-acetamido-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate is COC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(NC(C)=O)n1.
What is the InChIKey of methyl 6-acetamido-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate?
The InChIKey is VYWVVLVRCFIWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N2O3/c1-7(21)19-14-9(3-4-12(20-14)15(22)23-2)10-5-8(16)6-11(17)13(10)18/h3-6H,1-2H3,(H,19,20,21).
What are the key properties of methyl 6-acetamido-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate?
methyl 6-acetamido-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate has a molecular weight of 373.62 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetamido-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate is sourced from PubChem (CID 134942938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).