2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C17H23BN2O3 — CID 59558531

IUPAC2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(N3CCOCC3)c(C#N)c2)OC1(C)C
InChIInChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)14-5-6-15(13(11-14)12-19)20-7-9-21-10-8-20/h5-6,11H,7-10H2,1-4H3
InChIKeyQZAPWGFEBOPNRA-UHFFFAOYSA-N
MW314.19 g/mol
LogP1.69
Rot. Bonds2

About 2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 59558531) has the molecular formula C17H23BN2O3 and a molecular weight of 314.19 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID59558531
Molecular FormulaC17H23BN2O3
Molecular Weight314.19 g/mol
Exact Mass314.18
IUPAC Name2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(N3CCOCC3)c(C#N)c2)OC1(C)C
InChIInChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)14-5-6-15(13(11-14)12-19)20-7-9-21-10-8-20/h5-6,11H,7-10H2,1-4H3
InChIKeyQZAPWGFEBOPNRA-UHFFFAOYSA-N
XLogP1.69
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 59558531) is 2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2ccc(N3CCOCC3)c(C#N)c2)OC1(C)C.
What is the InChIKey of 2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is QZAPWGFEBOPNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)14-5-6-15(13(11-14)12-19)20-7-9-21-10-8-20/h5-6,11H,7-10H2,1-4H3.
What are the key properties of 2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 314.19 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 59558531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).