(4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid

C7H9BN2O4 — CID 140921399

IUPAC(4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid
SMILESCc1ncc(B(O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H9BN2O4/c1-4-6(8(11)12)3-9-5(2)7(4)10(13)14/h3,11-12H,1-2H3
InChIKeyWXYVTLPUVWCDOS-UHFFFAOYSA-N
MW195.97 g/mol
LogP-0.71
Rot. Bonds2

About (4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid

(4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid (PubChem CID 140921399) has the molecular formula C7H9BN2O4 and a molecular weight of 195.97 g/mol. Its IUPAC name is (4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name(4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid
PubChem CID140921399
Molecular FormulaC7H9BN2O4
Molecular Weight195.97 g/mol
Exact Mass196.07
IUPAC Name(4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid
SMILESCc1ncc(B(O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H9BN2O4/c1-4-6(8(11)12)3-9-5(2)7(4)10(13)14/h3,11-12H,1-2H3
InChIKeyWXYVTLPUVWCDOS-UHFFFAOYSA-N
XLogP-0.71
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.97
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
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

(4,6-dimethyl-5-nitro-3-pyridinyl)methanol
CID 142530016
azane;2,3,5-trimethyl-4-nitropyridine
CID 175754992
5-(difluoromethyl)-2-methyl-3-nitropyridine-4-carboxylic acid
CID 130088351
5,6-dimethyl-4-nitropyridine-3-sulfonic acid;methane
CID 174398502
4-methoxy-2,5-dimethyl-3-nitropyridine
CID 131848990
6-methyl-4-nitro-5-(trifluoromethoxy)pyridin-3-ol
CID 130111846
4-(difluoromethyl)-6-methyl-5-nitropyridin-3-amine
CID 130106268
6-methyl-5-nitro-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134662278
5-bromo-4-methyl-3-nitropyridin-2-amine;ethane
CID 143994172
(2-tert-butyl-4-methyl-3-nitrophenyl)boronic acid
CID 165032315
8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine
CID 135343670
5-(difluoromethyl)-2-methyl-4-nitropyridine-3-carboxamide
CID 133098851

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid?
The IUPAC name of (4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid (CID 140921399) is (4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid.
What is the SMILES notation for (4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid?
The canonical SMILES for (4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid is Cc1ncc(B(O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of (4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid?
The InChIKey is WXYVTLPUVWCDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BN2O4/c1-4-6(8(11)12)3-9-5(2)7(4)10(13)14/h3,11-12H,1-2H3.
What are the key properties of (4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid?
(4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid has a molecular weight of 195.97 g/mol, XLogP of -0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid is sourced from PubChem (CID 140921399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).