2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile

C16H22BNO3 — CID 123298951

IUPAC2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile
SMILES[2H]c1c([2H])c(B2OC(C)(C)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O2)c([2H])c(C#N)c1OC(C)C
InChIInChI=1S/C16H22BNO3/c1-11(2)19-14-8-7-13(9-12(14)10-18)17-20-15(3,4)16(5,6)21-17/h7-9,11H,1-6H3/i3D3,4D3,7D,8D,9D
InChIKeyPVUYNFQZHNNZLT-GRYBGXQPSA-N
MW296.22 g/mol
LogP2.64
Rot. Bonds5

About 2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile

2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile (PubChem CID 123298951) has the molecular formula C16H22BNO3 and a molecular weight of 296.22 g/mol. Its IUPAC name is 2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile
PubChem CID123298951
Molecular FormulaC16H22BNO3
Molecular Weight296.22 g/mol
Exact Mass296.23
IUPAC Name2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile
SMILES[2H]c1c([2H])c(B2OC(C)(C)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O2)c([2H])c(C#N)c1OC(C)C
InChIInChI=1S/C16H22BNO3/c1-11(2)19-14-8-7-13(9-12(14)10-18)17-20-15(3,4)16(5,6)21-17/h7-9,11H,1-6H3/i3D3,4D3,7D,8D,9D
InChIKeyPVUYNFQZHNNZLT-GRYBGXQPSA-N
XLogP2.64
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile?
The IUPAC name of 2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile (CID 123298951) is 2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile.
What is the SMILES notation for 2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile?
The canonical SMILES for 2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile is [2H]c1c([2H])c(B2OC(C)(C)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O2)c([2H])c(C#N)c1OC(C)C.
What is the InChIKey of 2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile?
The InChIKey is PVUYNFQZHNNZLT-GRYBGXQPSA-N. The full InChI is InChI=1S/C16H22BNO3/c1-11(2)19-14-8-7-13(9-12(14)10-18)17-20-15(3,4)16(5,6)21-17/h7-9,11H,1-6H3/i3D3,4D3,7D,8D,9D.
What are the key properties of 2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile?
2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile has a molecular weight of 296.22 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trideuterio-3-[4,4-dimethyl-5,5-bis(trideuteriomethyl)-1,3,2-dioxaborolan-2-yl]-6-propan-2-yloxybenzonitrile is sourced from PubChem (CID 123298951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).