N-(7-iodo-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)-methylboronamidic acid

C7H11BINO3 — CID 22897869

IUPACN-(7-iodo-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)-methylboronamidic acid
SMILESCB(O)NC1CC2C(=O)OC1C2I
InChIInChI=1S/C7H11BINO3/c1-8(12)10-4-2-3-5(9)6(4)13-7(3)11/h3-6,10,12H,2H2,1H3
InChIKeyCMQALAGNUNBNAA-UHFFFAOYSA-N
MW294.89 g/mol
LogP-0.20
Rot. Bonds2

About N-(7-iodo-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)-methylboronamidic acid

N-(7-iodo-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)-methylboronamidic acid (PubChem CID 22897869) has the molecular formula C7H11BINO3 and a molecular weight of 294.89 g/mol. Its IUPAC name is N-(7-iodo-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)-methylboronamidic acid.

Molecular Properties

Compound NameN-(7-iodo-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)-methylboronamidic acid
PubChem CID22897869
Molecular FormulaC7H11BINO3
Molecular Weight294.89 g/mol
Exact Mass294.99
IUPAC NameN-(7-iodo-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)-methylboronamidic acid
SMILESCB(O)NC1CC2C(=O)OC1C2I
InChIInChI=1S/C7H11BINO3/c1-8(12)10-4-2-3-5(9)6(4)13-7(3)11/h3-6,10,12H,2H2,1H3
InChIKeyCMQALAGNUNBNAA-UHFFFAOYSA-N
XLogP-0.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.89
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-iodo-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)-methylboronamidic acid?
The IUPAC name of N-(7-iodo-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)-methylboronamidic acid (CID 22897869) is N-(7-iodo-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)-methylboronamidic acid.
What is the SMILES notation for N-(7-iodo-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)-methylboronamidic acid?
The canonical SMILES for N-(7-iodo-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)-methylboronamidic acid is CB(O)NC1CC2C(=O)OC1C2I.
What is the InChIKey of N-(7-iodo-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)-methylboronamidic acid?
The InChIKey is CMQALAGNUNBNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BINO3/c1-8(12)10-4-2-3-5(9)6(4)13-7(3)11/h3-6,10,12H,2H2,1H3.
What are the key properties of N-(7-iodo-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)-methylboronamidic acid?
N-(7-iodo-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)-methylboronamidic acid has a molecular weight of 294.89 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-iodo-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)-methylboronamidic acid is sourced from PubChem (CID 22897869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).