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

C12H17BN2O5 — CID 140621922

IUPAC3-methoxy-2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cnc1[N+](=O)[O-]
InChIInChI=1S/C12H17BN2O5/c1-11(2)12(3,4)20-13(19-11)8-6-9(18-5)10(14-7-8)15(16)17/h6-7H,1-5H3
InChIKeyVEIGRQRXYVIIRW-UHFFFAOYSA-N
MW280.09 g/mol
LogP1.30
Rot. Bonds3

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

3-methoxy-2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 140621922) has the molecular formula C12H17BN2O5 and a molecular weight of 280.09 g/mol. Its IUPAC name is 3-methoxy-2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-methoxy-2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID140621922
Molecular FormulaC12H17BN2O5
Molecular Weight280.09 g/mol
Exact Mass280.12
IUPAC Name3-methoxy-2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cnc1[N+](=O)[O-]
InChIInChI=1S/C12H17BN2O5/c1-11(2)12(3,4)20-13(19-11)8-6-9(18-5)10(14-7-8)15(16)17/h6-7H,1-5H3
InChIKeyVEIGRQRXYVIIRW-UHFFFAOYSA-N
XLogP1.30
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.09
LogP ≤ 51.30
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

[3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]hydrazine
CID 75487116
N-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 75487129
sodium;hydride;5-methoxy-6-nitropyridine-3-thiol
CID 175577892
3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 90286437
4-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine
CID 126842355
2-methoxy-3-(2-methoxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 154897683
3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 177245524
3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine
CID 175968994
8-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde
CID 167719520
2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58255769
2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138753647
2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915525

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-methoxy-2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 140621922) is 3-methoxy-2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-methoxy-2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-methoxy-2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is COc1cc(B2OC(C)(C)C(C)(C)O2)cnc1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is VEIGRQRXYVIIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BN2O5/c1-11(2)12(3,4)20-13(19-11)8-6-9(18-5)10(14-7-8)15(16)17/h6-7H,1-5H3.
What are the key properties of 3-methoxy-2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-methoxy-2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 280.09 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 140621922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).