2-[2-[(2-iodo-5-nitrophenoxy)methyl]-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H23BINO5 — CID 67991503

IUPAC2-[2-[(2-iodo-5-nitrophenoxy)methyl]-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)c(COc2cc([N+](=O)[O-])ccc2I)c1
InChIInChI=1S/C20H23BINO5/c1-13-6-8-16(21-27-19(2,3)20(4,5)28-21)14(10-13)12-26-18-11-15(23(24)25)7-9-17(18)22/h6-11H,12H2,1-5H3
InChIKeyLLDWZOZKUGEEPZ-UHFFFAOYSA-N
MW495.12 g/mol
LogP4.39
Rot. Bonds5

About 2-[2-[(2-iodo-5-nitrophenoxy)methyl]-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-[(2-iodo-5-nitrophenoxy)methyl]-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 67991503) has the molecular formula C20H23BINO5 and a molecular weight of 495.12 g/mol. Its IUPAC name is 2-[2-[(2-iodo-5-nitrophenoxy)methyl]-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-[(2-iodo-5-nitrophenoxy)methyl]-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID67991503
Molecular FormulaC20H23BINO5
Molecular Weight495.12 g/mol
Exact Mass495.07
IUPAC Name2-[2-[(2-iodo-5-nitrophenoxy)methyl]-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)c(COc2cc([N+](=O)[O-])ccc2I)c1
InChIInChI=1S/C20H23BINO5/c1-13-6-8-16(21-27-19(2,3)20(4,5)28-21)14(10-13)12-26-18-11-15(23(24)25)7-9-17(18)22/h6-11H,12H2,1-5H3
InChIKeyLLDWZOZKUGEEPZ-UHFFFAOYSA-N
XLogP4.39
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.12
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 112747280
2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46738935
4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 134820584
1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene
CID 66222024
2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene
CID 155671511
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane
CID 149146743
2-(2-ethoxy-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987094
4,4,5,5-tetramethyl-2-[5-nitro-2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 163358711
2-bromo-1-[(2-chloro-4-nitrophenyl)methoxy]-4-methylbenzene
CID 63529440
2-(chloromethyl)-4-methyl-1-[(4-nitrophenyl)methoxy]benzene
CID 63325775

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-iodo-5-nitrophenoxy)methyl]-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-[(2-iodo-5-nitrophenoxy)methyl]-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 67991503) is 2-[2-[(2-iodo-5-nitrophenoxy)methyl]-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-[(2-iodo-5-nitrophenoxy)methyl]-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-[(2-iodo-5-nitrophenoxy)methyl]-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(COc2cc([N+](=O)[O-])ccc2I)c1.
What is the InChIKey of 2-[2-[(2-iodo-5-nitrophenoxy)methyl]-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LLDWZOZKUGEEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BINO5/c1-13-6-8-16(21-27-19(2,3)20(4,5)28-21)14(10-13)12-26-18-11-15(23(24)25)7-9-17(18)22/h6-11H,12H2,1-5H3.
What are the key properties of 2-[2-[(2-iodo-5-nitrophenoxy)methyl]-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-[(2-iodo-5-nitrophenoxy)methyl]-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 495.12 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-iodo-5-nitrophenoxy)methyl]-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 67991503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).