tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C17H24BNO6 — CID 58508669

IUPACtert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24BNO6/c1-15(2,3)23-14(20)12-9-8-11(10-13(12)19(21)22)18-24-16(4,5)17(6,7)25-18/h8-10H,1-7H3
InChIKeyFDFLYDHHGLHELZ-UHFFFAOYSA-N
MW349.19 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 58508669) has the molecular formula C17H24BNO6 and a molecular weight of 349.19 g/mol. Its IUPAC name is tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID58508669
Molecular FormulaC17H24BNO6
Molecular Weight349.19 g/mol
Exact Mass349.17
IUPAC Nametert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24BNO6/c1-15(2,3)23-14(20)12-9-8-11(10-13(12)19(21)22)18-24-16(4,5)17(6,7)25-18/h8-10H,1-7H3
InChIKeyFDFLYDHHGLHELZ-UHFFFAOYSA-N
XLogP2.85
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479
ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010534
2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75486554
2-(3-bromo-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155664360
2-(3-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739531
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
CID 159025030
CID 159025030
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate
CID 91607292
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate
CID 91598495
tert-butyl 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167739109
3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
CID 154704853

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 58508669) is tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is FDFLYDHHGLHELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO6/c1-15(2,3)23-14(20)12-9-8-11(10-13(12)19(21)22)18-24-16(4,5)17(6,7)25-18/h8-10H,1-7H3.
What are the key properties of tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 349.19 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 58508669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).