3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate

C32H30BBrF2N4O10 — CID 159195233

IUPAC3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate
SMILESCC1(C)OB(c2ccncc2F)OC1(C)C.COC(=O)c1ccc(-c2ccncc2F)c([N+](=O)[O-])c1.COC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9FN2O4.C11H15BFNO2.C8H6BrNO4/c1-20-13(17)8-2-3-10(12(6-8)16(18)19)9-4-5-15-7-11(9)14;1-10(2)11(3,4)16-12(15-10)8-5-6-14-7-9(8)13;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-7H,1H3;5-7H,1-4H3;2-4H,1H3
InChIKeyKOOQDGANUKSQAX-UHFFFAOYSA-N
MW759.32 g/mol
LogP6.25
Rot. Bonds6

About 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate

3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate (PubChem CID 159195233) has the molecular formula C32H30BBrF2N4O10 and a molecular weight of 759.32 g/mol. Its IUPAC name is 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate.

Molecular Properties

Compound Name3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate
PubChem CID159195233
Molecular FormulaC32H30BBrF2N4O10
Molecular Weight759.32 g/mol
Exact Mass758.12
IUPAC Name3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate
SMILESCC1(C)OB(c2ccncc2F)OC1(C)C.COC(=O)c1ccc(-c2ccncc2F)c([N+](=O)[O-])c1.COC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9FN2O4.C11H15BFNO2.C8H6BrNO4/c1-20-13(17)8-2-3-10(12(6-8)16(18)19)9-4-5-15-7-11(9)14;1-10(2)11(3,4)16-12(15-10)8-5-6-14-7-9(8)13;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-7H,1H3;5-7H,1-4H3;2-4H,1H3
InChIKeyKOOQDGANUKSQAX-UHFFFAOYSA-N
XLogP6.25
TPSA183.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.32
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate?
The IUPAC name of 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate (CID 159195233) is 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate.
What is the SMILES notation for 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate?
The canonical SMILES for 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate is CC1(C)OB(c2ccncc2F)OC1(C)C.COC(=O)c1ccc(-c2ccncc2F)c([N+](=O)[O-])c1.COC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate?
The InChIKey is KOOQDGANUKSQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O4.C11H15BFNO2.C8H6BrNO4/c1-20-13(17)8-2-3-10(12(6-8)16(18)19)9-4-5-15-7-11(9)14;1-10(2)11(3,4)16-12(15-10)8-5-6-14-7-9(8)13;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-7H,1H3;5-7H,1-4H3;2-4H,1H3.
What are the key properties of 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate?
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate has a molecular weight of 759.32 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate is sourced from PubChem (CID 159195233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).