methyl 3-azido-6-bromo-2-(4-propan-2-yloxycarbonylphenyl)pyridine-4-carboxylate

C17H15BrN4O4 — CID 86663045

IUPACmethyl 3-azido-6-bromo-2-(4-propan-2-yloxycarbonylphenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)nc(-c2ccc(C(=O)OC(C)C)cc2)c1N=[N+]=[N-]
InChIInChI=1S/C17H15BrN4O4/c1-9(2)26-16(23)11-6-4-10(5-7-11)14-15(21-22-19)12(17(24)25-3)8-13(18)20-14/h4-9H,1-3H3
InChIKeyJKKLLCWGCFJRMO-UHFFFAOYSA-N
MW419.24 g/mol
LogP4.80
Rot. Bonds5

About methyl 3-azido-6-bromo-2-(4-propan-2-yloxycarbonylphenyl)pyridine-4-carboxylate

methyl 3-azido-6-bromo-2-(4-propan-2-yloxycarbonylphenyl)pyridine-4-carboxylate (PubChem CID 86663045) has the molecular formula C17H15BrN4O4 and a molecular weight of 419.24 g/mol. Its IUPAC name is methyl 3-azido-6-bromo-2-(4-propan-2-yloxycarbonylphenyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-azido-6-bromo-2-(4-propan-2-yloxycarbonylphenyl)pyridine-4-carboxylate
PubChem CID86663045
Molecular FormulaC17H15BrN4O4
Molecular Weight419.24 g/mol
Exact Mass418.03
IUPAC Namemethyl 3-azido-6-bromo-2-(4-propan-2-yloxycarbonylphenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)nc(-c2ccc(C(=O)OC(C)C)cc2)c1N=[N+]=[N-]
InChIInChI=1S/C17H15BrN4O4/c1-9(2)26-16(23)11-6-4-10(5-7-11)14-15(21-22-19)12(17(24)25-3)8-13(18)20-14/h4-9H,1-3H3
InChIKeyJKKLLCWGCFJRMO-UHFFFAOYSA-N
XLogP4.80
TPSA114.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-azido-6-bromo-2-(4-propan-2-yloxycarbonylphenyl)pyridine-4-carboxylate?
The IUPAC name of methyl 3-azido-6-bromo-2-(4-propan-2-yloxycarbonylphenyl)pyridine-4-carboxylate (CID 86663045) is methyl 3-azido-6-bromo-2-(4-propan-2-yloxycarbonylphenyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-azido-6-bromo-2-(4-propan-2-yloxycarbonylphenyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 3-azido-6-bromo-2-(4-propan-2-yloxycarbonylphenyl)pyridine-4-carboxylate is COC(=O)c1cc(Br)nc(-c2ccc(C(=O)OC(C)C)cc2)c1N=[N+]=[N-].
What is the InChIKey of methyl 3-azido-6-bromo-2-(4-propan-2-yloxycarbonylphenyl)pyridine-4-carboxylate?
The InChIKey is JKKLLCWGCFJRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O4/c1-9(2)26-16(23)11-6-4-10(5-7-11)14-15(21-22-19)12(17(24)25-3)8-13(18)20-14/h4-9H,1-3H3.
What are the key properties of methyl 3-azido-6-bromo-2-(4-propan-2-yloxycarbonylphenyl)pyridine-4-carboxylate?
methyl 3-azido-6-bromo-2-(4-propan-2-yloxycarbonylphenyl)pyridine-4-carboxylate has a molecular weight of 419.24 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-azido-6-bromo-2-(4-propan-2-yloxycarbonylphenyl)pyridine-4-carboxylate is sourced from PubChem (CID 86663045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).