2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H18BIO3 — CID 121004358

IUPAC2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1I
InChIInChI=1S/C13H18BIO3/c1-12(2)13(3,4)18-14(17-12)9-6-7-11(16-5)10(15)8-9/h6-8H,1-5H3
InChIKeyPYUUSQHVGWGQPS-UHFFFAOYSA-N
MW360.00 g/mol
LogP2.60
Rot. Bonds2

About 2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 121004358) has the molecular formula C13H18BIO3 and a molecular weight of 360.00 g/mol. Its IUPAC name is 2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID121004358
Molecular FormulaC13H18BIO3
Molecular Weight360.00 g/mol
Exact Mass360.04
IUPAC Name2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1I
InChIInChI=1S/C13H18BIO3/c1-12(2)13(3,4)18-14(17-12)9-6-7-11(16-5)10(15)8-9/h6-8H,1-5H3
InChIKeyPYUUSQHVGWGQPS-UHFFFAOYSA-N
XLogP2.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.00
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 148593131
2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915525
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734650
[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl hypofluorite
CID 145420344
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
2-[4-(difluoromethyl)-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58452623
1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine
CID 166092394
2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147796105
2-[4-(methoxymethoxy)-3-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66730510
N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 163521500
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171772584

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 121004358) is 2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1I.
What is the InChIKey of 2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PYUUSQHVGWGQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BIO3/c1-12(2)13(3,4)18-14(17-12)9-6-7-11(16-5)10(15)8-9/h6-8H,1-5H3.
What are the key properties of 2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 360.00 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 121004358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).