(2-iodobenzoyl)oxyboronic acid

C7H6BIO4 — CID 134957148

IUPAC(2-iodobenzoyl)oxyboronic acid
SMILESO=C(OB(O)O)c1ccccc1I
InChIInChI=1S/C7H6BIO4/c9-6-4-2-1-3-5(6)7(10)13-8(11)12/h1-4,11-12H
InChIKeyPBBZDYFCTATXNP-UHFFFAOYSA-N
MW291.84 g/mol
LogP0.42
Rot. Bonds2

About (2-iodobenzoyl)oxyboronic acid

(2-iodobenzoyl)oxyboronic acid (PubChem CID 134957148) has the molecular formula C7H6BIO4 and a molecular weight of 291.84 g/mol. Its IUPAC name is (2-iodobenzoyl)oxyboronic acid.

Molecular Properties

Compound Name(2-iodobenzoyl)oxyboronic acid
PubChem CID134957148
Molecular FormulaC7H6BIO4
Molecular Weight291.84 g/mol
Exact Mass291.94
IUPAC Name(2-iodobenzoyl)oxyboronic acid
SMILESO=C(OB(O)O)c1ccccc1I
InChIInChI=1S/C7H6BIO4/c9-6-4-2-1-3-5(6)7(10)13-8(11)12/h1-4,11-12H
InChIKeyPBBZDYFCTATXNP-UHFFFAOYSA-N
XLogP0.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.84
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-iodobenzoate
CID 11416063
(2-amino-2-oxoethyl) 2-iodobenzoate
CID 2509670
6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate
CID 4926782
(2-iodophenyl)-phosphanylmethanone
CID 71171562
2-iodobenzamide
CID 160670857
(4-chloronaphthalen-1-yl) 2-iodobenzoate
CID 7919991
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate
CID 8601845
methyl 3-(2-iodophenyl)-3-oxopropanoate
CID 2759370
[(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509622
[2-(methylcarbamoylamino)-2-oxoethyl] 2-iodobenzoate
CID 2509553
(2-iodobenzoyl) 4-ethyl-2-iodobenzoate
CID 174936997
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
CID 6024810

Frequently Asked Questions

What is the IUPAC name of (2-iodobenzoyl)oxyboronic acid?
The IUPAC name of (2-iodobenzoyl)oxyboronic acid (CID 134957148) is (2-iodobenzoyl)oxyboronic acid.
What is the SMILES notation for (2-iodobenzoyl)oxyboronic acid?
The canonical SMILES for (2-iodobenzoyl)oxyboronic acid is O=C(OB(O)O)c1ccccc1I.
What is the InChIKey of (2-iodobenzoyl)oxyboronic acid?
The InChIKey is PBBZDYFCTATXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BIO4/c9-6-4-2-1-3-5(6)7(10)13-8(11)12/h1-4,11-12H.
What are the key properties of (2-iodobenzoyl)oxyboronic acid?
(2-iodobenzoyl)oxyboronic acid has a molecular weight of 291.84 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodobenzoyl)oxyboronic acid is sourced from PubChem (CID 134957148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).