(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile

C13H20BNO2 — CID 99771074

IUPAC(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile
SMILESCC1(C)OB(C2=CC[C@@H](C#N)CC2)OC1(C)C
InChIInChI=1S/C13H20BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h7,10H,5-6,8H2,1-4H3/t10-/m1/s1
InChIKeyDHWWMTKTHOKXPV-SNVBAGLBSA-N
MW233.12 g/mol
LogP2.87
Rot. Bonds1

About (1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile

(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile (PubChem CID 99771074) has the molecular formula C13H20BNO2 and a molecular weight of 233.12 g/mol. Its IUPAC name is (1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile
PubChem CID99771074
Molecular FormulaC13H20BNO2
Molecular Weight233.12 g/mol
Exact Mass233.16
IUPAC Name(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile
SMILESCC1(C)OB(C2=CC[C@@H](C#N)CC2)OC1(C)C
InChIInChI=1S/C13H20BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h7,10H,5-6,8H2,1-4H3/t10-/m1/s1
InChIKeyDHWWMTKTHOKXPV-SNVBAGLBSA-N
XLogP2.87
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane
CID 99773842
3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile
CID 168841918
4,4,5,5-tetramethyl-2-(4-propylcyclohexen-1-yl)-1,3,2-dioxaborolane
CID 56737715
(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 99775026
CID 90049667
CID 90049667
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetic acid
CID 68726848
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one
CID 159161788
4,4,5,5-tetramethyl-2-[(3S)-3-methylcyclopenten-1-yl]-1,3,2-dioxaborolane
CID 164872405
4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 140748247
N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-amine
CID 174069837
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate
CID 175145575
ethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine
CID 143146335

Frequently Asked Questions

What is the IUPAC name of (1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile?
The IUPAC name of (1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile (CID 99771074) is (1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for (1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile?
The canonical SMILES for (1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile is CC1(C)OB(C2=CC[C@@H](C#N)CC2)OC1(C)C.
What is the InChIKey of (1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile?
The InChIKey is DHWWMTKTHOKXPV-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h7,10H,5-6,8H2,1-4H3/t10-/m1/s1.
What are the key properties of (1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile?
(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile has a molecular weight of 233.12 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 99771074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).