5-methyl-3-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C12H17BN2O4 — CID 75486952

IUPAC5-methyl-3-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cnc(B2OC(C)(C)C(C)(C)O2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17BN2O4/c1-8-6-9(15(16)17)10(14-7-8)13-18-11(2,3)12(4,5)19-13/h6-7H,1-5H3
InChIKeyBGDNJYVBQHIBHV-UHFFFAOYSA-N
MW264.09 g/mol
LogP1.60
Rot. Bonds2

About 5-methyl-3-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

5-methyl-3-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 75486952) has the molecular formula C12H17BN2O4 and a molecular weight of 264.09 g/mol. Its IUPAC name is 5-methyl-3-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name5-methyl-3-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID75486952
Molecular FormulaC12H17BN2O4
Molecular Weight264.09 g/mol
Exact Mass264.13
IUPAC Name5-methyl-3-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cnc(B2OC(C)(C)C(C)(C)O2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17BN2O4/c1-8-6-9(15(16)17)10(14-7-8)13-18-11(2,3)12(4,5)19-13/h6-7H,1-5H3
InChIKeyBGDNJYVBQHIBHV-UHFFFAOYSA-N
XLogP1.60
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 5-methyl-3-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 75486952) is 5-methyl-3-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 5-methyl-3-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 5-methyl-3-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cc1cnc(B2OC(C)(C)C(C)(C)O2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-3-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is BGDNJYVBQHIBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BN2O4/c1-8-6-9(15(16)17)10(14-7-8)13-18-11(2,3)12(4,5)19-13/h6-7H,1-5H3.
What are the key properties of 5-methyl-3-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
5-methyl-3-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 264.09 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 75486952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).