(2,6-dimethyl-4-nitrophenyl)boronic acid

C8H10BNO4 — CID 130120841

IUPAC(2,6-dimethyl-4-nitrophenyl)boronic acid
SMILESCc1cc([N+](=O)[O-])cc(C)c1B(O)O
InChIInChI=1S/C8H10BNO4/c1-5-3-7(10(13)14)4-6(2)8(5)9(11)12/h3-4,11-12H,1-2H3
InChIKeyXQMBUXNZIMQJOD-UHFFFAOYSA-N
MW194.98 g/mol
LogP-0.11
Rot. Bonds2

About (2,6-dimethyl-4-nitrophenyl)boronic acid

(2,6-dimethyl-4-nitrophenyl)boronic acid (PubChem CID 130120841) has the molecular formula C8H10BNO4 and a molecular weight of 194.98 g/mol. Its IUPAC name is (2,6-dimethyl-4-nitrophenyl)boronic acid.

Molecular Properties

Compound Name(2,6-dimethyl-4-nitrophenyl)boronic acid
PubChem CID130120841
Molecular FormulaC8H10BNO4
Molecular Weight194.98 g/mol
Exact Mass195.07
IUPAC Name(2,6-dimethyl-4-nitrophenyl)boronic acid
SMILESCc1cc([N+](=O)[O-])cc(C)c1B(O)O
InChIInChI=1S/C8H10BNO4/c1-5-3-7(10(13)14)4-6(2)8(5)9(11)12/h3-4,11-12H,1-2H3
InChIKeyXQMBUXNZIMQJOD-UHFFFAOYSA-N
XLogP-0.11
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.98
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,6-dimethyl-4-nitrophenolate
CID 6993803
2,6-dimethyl-4-nitrophenol;ethane;methane
CID 143297334
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
2-hydroxy-3-methyl-5-nitrobenzonitrile
CID 21255657
4-(2-methyl-4,6-dinitrophenyl)phenol
CID 174957574
1,3-dimethyl-5-nitro-2-propan-2-ylbenzene
CID 58451641
benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene
CID 88762858
2-chloro-3-methyl-5-nitrophenol
CID 119016327
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227
1-ethynyl-2-methyl-4-nitrobenzene
CID 15775052
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
(2,3-dichloro-5-nitrophenyl)boronic acid
CID 164643631

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-nitrophenyl)boronic acid?
The IUPAC name of (2,6-dimethyl-4-nitrophenyl)boronic acid (CID 130120841) is (2,6-dimethyl-4-nitrophenyl)boronic acid.
What is the SMILES notation for (2,6-dimethyl-4-nitrophenyl)boronic acid?
The canonical SMILES for (2,6-dimethyl-4-nitrophenyl)boronic acid is Cc1cc([N+](=O)[O-])cc(C)c1B(O)O.
What is the InChIKey of (2,6-dimethyl-4-nitrophenyl)boronic acid?
The InChIKey is XQMBUXNZIMQJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BNO4/c1-5-3-7(10(13)14)4-6(2)8(5)9(11)12/h3-4,11-12H,1-2H3.
What are the key properties of (2,6-dimethyl-4-nitrophenyl)boronic acid?
(2,6-dimethyl-4-nitrophenyl)boronic acid has a molecular weight of 194.98 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-nitrophenyl)boronic acid is sourced from PubChem (CID 130120841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).