4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane

C15H22BNO5 — CID 149146743

IUPAC4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H22BNO5/c1-10(2)20-13-8-7-11(17(18)19)9-12(13)16-21-14(3,4)15(5,6)22-16/h7-10H,1-6H3
InChIKeyRKPWRGHPIZZGKB-UHFFFAOYSA-N
MW307.16 g/mol
LogP2.68
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane (PubChem CID 149146743) has the molecular formula C15H22BNO5 and a molecular weight of 307.16 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane
PubChem CID149146743
Molecular FormulaC15H22BNO5
Molecular Weight307.16 g/mol
Exact Mass307.16
IUPAC Name4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H22BNO5/c1-10(2)20-13-8-7-11(17(18)19)9-12(13)16-21-14(3,4)15(5,6)22-16/h7-10H,1-6H3
InChIKeyRKPWRGHPIZZGKB-UHFFFAOYSA-N
XLogP2.68
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 52.68
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-[5-nitro-2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 163358711
2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46738935
N-methyl-5-nitro-N-propan-2-yl-2-propan-2-yloxyaniline
CID 59442751
N-(4-nitro-2-propan-2-yloxyphenyl)acetamide
CID 86012496
5-nitro-N-(4-nitrophenyl)-2-propan-2-yloxybenzamide
CID 139678197
2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 112747280
2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 69189528
N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 162378965
4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 134820584
N-[(5-nitro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43472747
4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 58494057
N-(4-methoxyphenyl)-5-nitro-2-propan-2-yloxybenzamide
CID 139678187

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane (CID 149146743) is 4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane is CC(C)Oc1ccc([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane?
The InChIKey is RKPWRGHPIZZGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO5/c1-10(2)20-13-8-7-11(17(18)19)9-12(13)16-21-14(3,4)15(5,6)22-16/h7-10H,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane has a molecular weight of 307.16 g/mol, XLogP of 2.68, 4 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-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 149146743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).