4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane

C19H22BNO5 — CID 134820584

IUPAC4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccccc2OCc2cccc([N+](=O)[O-])c2)OC1(C)C
InChIInChI=1S/C19H22BNO5/c1-18(2)19(3,4)26-20(25-18)16-10-5-6-11-17(16)24-13-14-8-7-9-15(12-14)21(22)23/h5-12H,13H2,1-4H3
InChIKeyZOXPGPZSPXMOGY-UHFFFAOYSA-N
MW355.20 g/mol
LogP3.47
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane (PubChem CID 134820584) has the molecular formula C19H22BNO5 and a molecular weight of 355.20 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
PubChem CID134820584
Molecular FormulaC19H22BNO5
Molecular Weight355.20 g/mol
Exact Mass355.16
IUPAC Name4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccccc2OCc2cccc([N+](=O)[O-])c2)OC1(C)C
InChIInChI=1S/C19H22BNO5/c1-18(2)19(3,4)26-20(25-18)16-10-5-6-11-17(16)24-13-14-8-7-9-15(12-14)21(22)23/h5-12H,13H2,1-4H3
InChIKeyZOXPGPZSPXMOGY-UHFFFAOYSA-N
XLogP3.47
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 165390886
2-[(3-nitrophenyl)methoxy]aniline
CID 55032299
2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 112747280
1-[2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 43503886
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene
CID 112787351
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine
CID 67725452
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride
CID 21332479
[2-chloro-6-[(3-nitrophenyl)methoxy]phenyl]methanol
CID 114320381
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane (CID 134820584) is 4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccccc2OCc2cccc([N+](=O)[O-])c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane?
The InChIKey is ZOXPGPZSPXMOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BNO5/c1-18(2)19(3,4)26-20(25-18)16-10-5-6-11-17(16)24-13-14-8-7-9-15(12-14)21(22)23/h5-12H,13H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane has a molecular weight of 355.20 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 134820584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).