N'-pyridin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine

C14H20BN3O2 — CID 123533032

IUPACN'-pyridin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine
SMILES[H]/N=C/C(/C=N/c1ccncc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H20BN3O2/c1-13(2)14(3,4)20-15(19-13)11(9-16)10-18-12-5-7-17-8-6-12/h5-11,16H,1-4H3/b16-9+,18-10+
InChIKeyRRRGRGCTNQBLIW-FRCVOOFRSA-N
MW273.14 g/mol
LogP2.90
Rot. Bonds4

About N'-pyridin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine

N'-pyridin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine (PubChem CID 123533032) has the molecular formula C14H20BN3O2 and a molecular weight of 273.14 g/mol. Its IUPAC name is N'-pyridin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine.

Molecular Properties

Compound NameN'-pyridin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine
PubChem CID123533032
Molecular FormulaC14H20BN3O2
Molecular Weight273.14 g/mol
Exact Mass273.16
IUPAC NameN'-pyridin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine
SMILES[H]/N=C/C(/C=N/c1ccncc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H20BN3O2/c1-13(2)14(3,4)20-15(19-13)11(9-16)10-18-12-5-7-17-8-6-12/h5-11,16H,1-4H3/b16-9+,18-10+
InChIKeyRRRGRGCTNQBLIW-FRCVOOFRSA-N
XLogP2.90
TPSA67.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-pyridin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine?
The IUPAC name of N'-pyridin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine (CID 123533032) is N'-pyridin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine.
What is the SMILES notation for N'-pyridin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine?
The canonical SMILES for N'-pyridin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine is [H]/N=C/C(/C=N/c1ccncc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N'-pyridin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine?
The InChIKey is RRRGRGCTNQBLIW-FRCVOOFRSA-N. The full InChI is InChI=1S/C14H20BN3O2/c1-13(2)14(3,4)20-15(19-13)11(9-16)10-18-12-5-7-17-8-6-12/h5-11,16H,1-4H3/b16-9+,18-10+.
What are the key properties of N'-pyridin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine?
N'-pyridin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine has a molecular weight of 273.14 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-pyridin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine is sourced from PubChem (CID 123533032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).