3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine

C13H17BN2O4 — CID 74789389

IUPAC3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCC1(C)OB(/C=C/c2ncccc2[N+](=O)[O-])OC1(C)C
InChIInChI=1S/C13H17BN2O4/c1-12(2)13(3,4)20-14(19-12)8-7-10-11(16(17)18)6-5-9-15-10/h5-9H,1-4H3/b8-7+
InChIKeyODDZXYSGSTVGLI-BQYQJAHWSA-N
MW276.10 g/mol
LogP2.63
Rot. Bonds3

About 3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine

3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (PubChem CID 74789389) has the molecular formula C13H17BN2O4 and a molecular weight of 276.10 g/mol. Its IUPAC name is 3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.

Molecular Properties

Compound Name3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
PubChem CID74789389
Molecular FormulaC13H17BN2O4
Molecular Weight276.10 g/mol
Exact Mass276.13
IUPAC Name3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCC1(C)OB(/C=C/c2ncccc2[N+](=O)[O-])OC1(C)C
InChIInChI=1S/C13H17BN2O4/c1-12(2)13(3,4)20-14(19-12)8-7-10-11(16(17)18)6-5-9-15-10/h5-9H,1-4H3/b8-7+
InChIKeyODDZXYSGSTVGLI-BQYQJAHWSA-N
XLogP2.63
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.10
LogP ≤ 52.63
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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Related Compounds

4-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine
CID 74789362
3-chloro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74788945
3-(chloromethyl)-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74789398
4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane
CID 85382158
4-(3-nitro-2-pyridinyl)but-3-enoic acid
CID 170483530
4-fluoro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol
CID 57416696
methyl 4-(3-nitro-2-pyridinyl)but-3-enoate
CID 170500856
(1R)-N-methyl-1-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanamine
CID 74890200
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine
CID 78961431
N-methyl-3-nitropyridin-2-amine
CID 556349
3-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyridin-2-amine
CID 79363256
2,3-dinitropyridine;hydrazine
CID 175406944

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The IUPAC name of 3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (CID 74789389) is 3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.
What is the SMILES notation for 3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The canonical SMILES for 3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is CC1(C)OB(/C=C/c2ncccc2[N+](=O)[O-])OC1(C)C.
What is the InChIKey of 3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The InChIKey is ODDZXYSGSTVGLI-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H17BN2O4/c1-12(2)13(3,4)20-14(19-12)8-7-10-11(16(17)18)6-5-9-15-10/h5-9H,1-4H3/b8-7+.
What are the key properties of 3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine has a molecular weight of 276.10 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is sourced from PubChem (CID 74789389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).