4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carboxylic acid

C11H10BrIN2O3 — CID 50986349

IUPAC4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carboxylic acid
SMILESCC(C)(C)c1nc2c(Br)nc(I)c(C(=O)O)c2o1
InChIInChI=1S/C11H10BrIN2O3/c1-11(2,3)10-14-5-6(18-10)4(9(16)17)8(13)15-7(5)12/h1-3H3,(H,16,17)
InChIKeyFWYVLVKDZZLHKI-UHFFFAOYSA-N
MW425.02 g/mol
LogP3.59
Rot. Bonds1

About 4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carboxylic acid

4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carboxylic acid (PubChem CID 50986349) has the molecular formula C11H10BrIN2O3 and a molecular weight of 425.02 g/mol. Its IUPAC name is 4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carboxylic acid
PubChem CID50986349
Molecular FormulaC11H10BrIN2O3
Molecular Weight425.02 g/mol
Exact Mass423.89
IUPAC Name4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carboxylic acid
SMILESCC(C)(C)c1nc2c(Br)nc(I)c(C(=O)O)c2o1
InChIInChI=1S/C11H10BrIN2O3/c1-11(2,3)10-14-5-6(18-10)4(9(16)17)8(13)15-7(5)12/h1-3H3,(H,16,17)
InChIKeyFWYVLVKDZZLHKI-UHFFFAOYSA-N
XLogP3.59
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.02
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carboxylic acid?
The IUPAC name of 4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carboxylic acid (CID 50986349) is 4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carboxylic acid.
What is the SMILES notation for 4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carboxylic acid?
The canonical SMILES for 4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carboxylic acid is CC(C)(C)c1nc2c(Br)nc(I)c(C(=O)O)c2o1.
What is the InChIKey of 4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carboxylic acid?
The InChIKey is FWYVLVKDZZLHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrIN2O3/c1-11(2,3)10-14-5-6(18-10)4(9(16)17)8(13)15-7(5)12/h1-3H3,(H,16,17).
What are the key properties of 4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carboxylic acid?
4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carboxylic acid has a molecular weight of 425.02 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-tert-butyl-6-iodo-[1,3]oxazolo[4,5-c]pyridine-7-carboxylic acid is sourced from PubChem (CID 50986349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).