2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile

C14H17BBrNO2 — CID 162341398

IUPAC2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
SMILESCC1(C)OB(c2ccc(Br)cc2CC#N)OC1(C)C
InChIInChI=1S/C14H17BBrNO2/c1-13(2)14(3,4)19-15(18-13)12-6-5-11(16)9-10(12)7-8-17/h5-6,9H,7H2,1-4H3
InChIKeyPKHCFBFFVGSOEN-UHFFFAOYSA-N
MW322.01 g/mol
LogP2.81
Rot. Bonds2

About 2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile

2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile (PubChem CID 162341398) has the molecular formula C14H17BBrNO2 and a molecular weight of 322.01 g/mol. Its IUPAC name is 2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
PubChem CID162341398
Molecular FormulaC14H17BBrNO2
Molecular Weight322.01 g/mol
Exact Mass321.05
IUPAC Name2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
SMILESCC1(C)OB(c2ccc(Br)cc2CC#N)OC1(C)C
InChIInChI=1S/C14H17BBrNO2/c1-13(2)14(3,4)19-15(18-13)12-6-5-11(16)9-10(12)7-8-17/h5-6,9H,7H2,1-4H3
InChIKeyPKHCFBFFVGSOEN-UHFFFAOYSA-N
XLogP2.81
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.01
LogP ≤ 52.81
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 2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile?
The IUPAC name of 2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile (CID 162341398) is 2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile is CC1(C)OB(c2ccc(Br)cc2CC#N)OC1(C)C.
What is the InChIKey of 2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile?
The InChIKey is PKHCFBFFVGSOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BBrNO2/c1-13(2)14(3,4)19-15(18-13)12-6-5-11(16)9-10(12)7-8-17/h5-6,9H,7H2,1-4H3.
What are the key properties of 2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile?
2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile has a molecular weight of 322.01 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile is sourced from PubChem (CID 162341398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).