ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine

C12H20BNO2 — CID 144746462

IUPACethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC.CC1OB(c2cccnc2)OC1(C)C
InChIInChI=1S/C10H14BNO2.C2H6/c1-8-10(2,3)14-11(13-8)9-5-4-6-12-7-9;1-2/h4-8H,1-3H3;1-2H3
InChIKeyKIELBRWCSWEJQD-UHFFFAOYSA-N
MW221.11 g/mol
LogP2.02
Rot. Bonds1

About ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine

ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 144746462) has the molecular formula C12H20BNO2 and a molecular weight of 221.11 g/mol. Its IUPAC name is ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Nameethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID144746462
Molecular FormulaC12H20BNO2
Molecular Weight221.11 g/mol
Exact Mass221.16
IUPAC Nameethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC.CC1OB(c2cccnc2)OC1(C)C
InChIInChI=1S/C10H14BNO2.C2H6/c1-8-10(2,3)14-11(13-8)9-5-4-6-12-7-9;1-2/h4-8H,1-3H3;1-2H3
InChIKeyKIELBRWCSWEJQD-UHFFFAOYSA-N
XLogP2.02
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.11
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 144746462) is ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC.CC1OB(c2cccnc2)OC1(C)C.
What is the InChIKey of ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is KIELBRWCSWEJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO2.C2H6/c1-8-10(2,3)14-11(13-8)9-5-4-6-12-7-9;1-2/h4-8H,1-3H3;1-2H3.
What are the key properties of ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine?
ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 221.11 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 144746462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).