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

C14H9BrN4O3 — CID 86663032

IUPACmethyl 3-azido-6-bromo-2-(4-formylphenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)nc(-c2ccc(C=O)cc2)c1N=[N+]=[N-]
InChIInChI=1S/C14H9BrN4O3/c1-22-14(21)10-6-11(15)17-12(13(10)18-19-16)9-4-2-8(7-20)3-5-9/h2-7H,1H3
InChIKeyWMQNENCHAAUDBI-UHFFFAOYSA-N
MW361.16 g/mol
LogP4.05
Rot. Bonds4

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

methyl 3-azido-6-bromo-2-(4-formylphenyl)pyridine-4-carboxylate (PubChem CID 86663032) has the molecular formula C14H9BrN4O3 and a molecular weight of 361.16 g/mol. Its IUPAC name is methyl 3-azido-6-bromo-2-(4-formylphenyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-azido-6-bromo-2-(4-formylphenyl)pyridine-4-carboxylate
PubChem CID86663032
Molecular FormulaC14H9BrN4O3
Molecular Weight361.16 g/mol
Exact Mass359.99
IUPAC Namemethyl 3-azido-6-bromo-2-(4-formylphenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)nc(-c2ccc(C=O)cc2)c1N=[N+]=[N-]
InChIInChI=1S/C14H9BrN4O3/c1-22-14(21)10-6-11(15)17-12(13(10)18-19-16)9-4-2-8(7-20)3-5-9/h2-7H,1H3
InChIKeyWMQNENCHAAUDBI-UHFFFAOYSA-N
XLogP4.05
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-azido-6-bromo-2-(4-formylphenyl)pyridine-4-carboxylate?
The IUPAC name of methyl 3-azido-6-bromo-2-(4-formylphenyl)pyridine-4-carboxylate (CID 86663032) is methyl 3-azido-6-bromo-2-(4-formylphenyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-azido-6-bromo-2-(4-formylphenyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 3-azido-6-bromo-2-(4-formylphenyl)pyridine-4-carboxylate is COC(=O)c1cc(Br)nc(-c2ccc(C=O)cc2)c1N=[N+]=[N-].
What is the InChIKey of methyl 3-azido-6-bromo-2-(4-formylphenyl)pyridine-4-carboxylate?
The InChIKey is WMQNENCHAAUDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4O3/c1-22-14(21)10-6-11(15)17-12(13(10)18-19-16)9-4-2-8(7-20)3-5-9/h2-7H,1H3.
What are the key properties of methyl 3-azido-6-bromo-2-(4-formylphenyl)pyridine-4-carboxylate?
methyl 3-azido-6-bromo-2-(4-formylphenyl)pyridine-4-carboxylate has a molecular weight of 361.16 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-azido-6-bromo-2-(4-formylphenyl)pyridine-4-carboxylate is sourced from PubChem (CID 86663032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).