3-methyl-2-nitro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine

C14H19BN2O4 — CID 74888779

IUPAC3-methyl-2-nitro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCc1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)nc1[N+](=O)[O-]
InChIInChI=1S/C14H19BN2O4/c1-10-6-7-11(16-12(10)17(18)19)8-9-15-20-13(2,3)14(4,5)21-15/h6-9H,1-5H3/b9-8+
InChIKeyUBFWORWUJUSRCA-CMDGGOBGSA-N
MW290.13 g/mol
LogP2.94
Rot. Bonds3

About 3-methyl-2-nitro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine

3-methyl-2-nitro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (PubChem CID 74888779) has the molecular formula C14H19BN2O4 and a molecular weight of 290.13 g/mol. Its IUPAC name is 3-methyl-2-nitro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.

Molecular Properties

Compound Name3-methyl-2-nitro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
PubChem CID74888779
Molecular FormulaC14H19BN2O4
Molecular Weight290.13 g/mol
Exact Mass290.14
IUPAC Name3-methyl-2-nitro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCc1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)nc1[N+](=O)[O-]
InChIInChI=1S/C14H19BN2O4/c1-10-6-7-11(16-12(10)17(18)19)8-9-15-20-13(2,3)14(4,5)21-15/h6-9H,1-5H3/b9-8+
InChIKeyUBFWORWUJUSRCA-CMDGGOBGSA-N
XLogP2.94
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.94
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 3-methyl-2-nitro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The IUPAC name of 3-methyl-2-nitro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (CID 74888779) is 3-methyl-2-nitro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.
What is the SMILES notation for 3-methyl-2-nitro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The canonical SMILES for 3-methyl-2-nitro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is Cc1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)nc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The InChIKey is UBFWORWUJUSRCA-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H19BN2O4/c1-10-6-7-11(16-12(10)17(18)19)8-9-15-20-13(2,3)14(4,5)21-15/h6-9H,1-5H3/b9-8+.
What are the key properties of 3-methyl-2-nitro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
3-methyl-2-nitro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine has a molecular weight of 290.13 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is sourced from PubChem (CID 74888779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).