5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile

C12H20BNO2 — CID 10933004

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile
SMILESC=C(CCCC#N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H20BNO2/c1-10(8-6-7-9-14)13-15-11(2,3)12(4,5)16-13/h1,6-8H2,2-5H3
InChIKeyVXCIAHVZKNKVFW-UHFFFAOYSA-N
MW221.11 g/mol
LogP2.87
Rot. Bonds4

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile (PubChem CID 10933004) has the molecular formula C12H20BNO2 and a molecular weight of 221.11 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile
PubChem CID10933004
Molecular FormulaC12H20BNO2
Molecular Weight221.11 g/mol
Exact Mass221.16
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile
SMILESC=C(CCCC#N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H20BNO2/c1-10(8-6-7-9-14)13-15-11(2,3)12(4,5)16-13/h1,6-8H2,2-5H3
InChIKeyVXCIAHVZKNKVFW-UHFFFAOYSA-N
XLogP2.87
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.11
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile (CID 10933004) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile is C=C(CCCC#N)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile?
The InChIKey is VXCIAHVZKNKVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BNO2/c1-10(8-6-7-9-14)13-15-11(2,3)12(4,5)16-13/h1,6-8H2,2-5H3.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile has a molecular weight of 221.11 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile is sourced from PubChem (CID 10933004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).