3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile

C15H22BNO3 — CID 168841918

IUPAC3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile
SMILESCC1(C)OB(C2=CCC(C(=O)CC#N)CC2)OC1(C)C
InChIInChI=1S/C15H22BNO3/c1-14(2)15(3,4)20-16(19-14)12-7-5-11(6-8-12)13(18)9-10-17/h7,11H,5-6,8-9H2,1-4H3
InChIKeyFZZSMQKAIJGZRI-UHFFFAOYSA-N
MW275.16 g/mol
LogP2.83
Rot. Bonds3

About 3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile

3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile (PubChem CID 168841918) has the molecular formula C15H22BNO3 and a molecular weight of 275.16 g/mol. Its IUPAC name is 3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile
PubChem CID168841918
Molecular FormulaC15H22BNO3
Molecular Weight275.16 g/mol
Exact Mass275.17
IUPAC Name3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile
SMILESCC1(C)OB(C2=CCC(C(=O)CC#N)CC2)OC1(C)C
InChIInChI=1S/C15H22BNO3/c1-14(2)15(3,4)20-16(19-14)12-7-5-11(6-8-12)13(18)9-10-17/h7,11H,5-6,8-9H2,1-4H3
InChIKeyFZZSMQKAIJGZRI-UHFFFAOYSA-N
XLogP2.83
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile (CID 168841918) is 3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile is CC1(C)OB(C2=CCC(C(=O)CC#N)CC2)OC1(C)C.
What is the InChIKey of 3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile?
The InChIKey is FZZSMQKAIJGZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO3/c1-14(2)15(3,4)20-16(19-14)12-7-5-11(6-8-12)13(18)9-10-17/h7,11H,5-6,8-9H2,1-4H3.
What are the key properties of 3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile?
3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile has a molecular weight of 275.16 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile is sourced from PubChem (CID 168841918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).