tert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate

C16H15BrCl2N2O2 — CID 86596778

IUPACtert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(Cl)cc1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C16H15BrCl2N2O2/c1-16(2,3)23-15(22)10-8-20-14(19)7-13(10)21-12-5-4-9(17)6-11(12)18/h4-8H,1-3H3,(H,20,21)
InChIKeyCPBNOLFQEDHRCM-UHFFFAOYSA-N
MW418.12 g/mol
LogP5.85
Rot. Bonds3

About tert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate

tert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate (PubChem CID 86596778) has the molecular formula C16H15BrCl2N2O2 and a molecular weight of 418.12 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate
PubChem CID86596778
Molecular FormulaC16H15BrCl2N2O2
Molecular Weight418.12 g/mol
Exact Mass415.97
IUPAC Nametert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(Cl)cc1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C16H15BrCl2N2O2/c1-16(2,3)23-15(22)10-8-20-14(19)7-13(10)21-12-5-4-9(17)6-11(12)18/h4-8H,1-3H3,(H,20,21)
InChIKeyCPBNOLFQEDHRCM-UHFFFAOYSA-N
XLogP5.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.12
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate (CID 86596778) is tert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate is CC(C)(C)OC(=O)c1cnc(Cl)cc1Nc1ccc(Br)cc1Cl.
What is the InChIKey of tert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate?
The InChIKey is CPBNOLFQEDHRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2N2O2/c1-16(2,3)23-15(22)10-8-20-14(19)7-13(10)21-12-5-4-9(17)6-11(12)18/h4-8H,1-3H3,(H,20,21).
What are the key properties of tert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate?
tert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate has a molecular weight of 418.12 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate is sourced from PubChem (CID 86596778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).