2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile

C15H17BN2O2 — CID 170986513

IUPAC2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile
SMILESCC1(C)OB(c2cc3cc(C#N)ccn3c2)OC1(C)C
InChIInChI=1S/C15H17BN2O2/c1-14(2)15(3,4)20-16(19-14)12-8-13-7-11(9-17)5-6-18(13)10-12/h5-8,10H,1-4H3
InChIKeyHENPKIMNZCWSFD-UHFFFAOYSA-N
MW268.12 g/mol
LogP2.11
Rot. Bonds1

About 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile (PubChem CID 170986513) has the molecular formula C15H17BN2O2 and a molecular weight of 268.12 g/mol. Its IUPAC name is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile.

Molecular Properties

Compound Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile
PubChem CID170986513
Molecular FormulaC15H17BN2O2
Molecular Weight268.12 g/mol
Exact Mass268.14
IUPAC Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile
SMILESCC1(C)OB(c2cc3cc(C#N)ccn3c2)OC1(C)C
InChIInChI=1S/C15H17BN2O2/c1-14(2)15(3,4)20-16(19-14)12-8-13-7-11(9-17)5-6-18(13)10-12/h5-8,10H,1-4H3
InChIKeyHENPKIMNZCWSFD-UHFFFAOYSA-N
XLogP2.11
TPSA46.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-2-carbonitrile
CID 89467347
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine
CID 134691862
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
CID 66520914
1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]imidazole
CID 170986505
9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3-carbonitrile
CID 150721873
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
CID 56973168
3-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 123803803
2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-4-carbonitrile
CID 140798345
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
CID 171832539
2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 58504590
3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 172645592
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
CID 113249372

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile?
The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile (CID 170986513) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile.
What is the SMILES notation for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile?
The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile is CC1(C)OB(c2cc3cc(C#N)ccn3c2)OC1(C)C.
What is the InChIKey of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile?
The InChIKey is HENPKIMNZCWSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BN2O2/c1-14(2)15(3,4)20-16(19-14)12-8-13-7-11(9-17)5-6-18(13)10-12/h5-8,10H,1-4H3.
What are the key properties of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile?
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile has a molecular weight of 268.12 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile is sourced from PubChem (CID 170986513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).