4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile

C17H28BNO2 — CID 175054044

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile
SMILESCC1(C)OB(C2CCC(C#N)C3CCCCC23)OC1(C)C
InChIInChI=1S/C17H28BNO2/c1-16(2)17(3,4)21-18(20-16)15-10-9-12(11-19)13-7-5-6-8-14(13)15/h12-15H,5-10H2,1-4H3
InChIKeyXTBMRXWWBQFTIX-UHFFFAOYSA-N
MW289.23 g/mol
LogP4.19
Rot. Bonds1

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile (PubChem CID 175054044) has the molecular formula C17H28BNO2 and a molecular weight of 289.23 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile
PubChem CID175054044
Molecular FormulaC17H28BNO2
Molecular Weight289.23 g/mol
Exact Mass289.22
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile
SMILESCC1(C)OB(C2CCC(C#N)C3CCCCC23)OC1(C)C
InChIInChI=1S/C17H28BNO2/c1-16(2)17(3,4)21-18(20-16)15-10-9-12(11-19)13-7-5-6-8-14(13)15/h12-15H,5-10H2,1-4H3
InChIKeyXTBMRXWWBQFTIX-UHFFFAOYSA-N
XLogP4.19
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 54.19
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 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile (CID 175054044) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile is CC1(C)OB(C2CCC(C#N)C3CCCCC23)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile?
The InChIKey is XTBMRXWWBQFTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BNO2/c1-16(2)17(3,4)21-18(20-16)15-10-9-12(11-19)13-7-5-6-8-14(13)15/h12-15H,5-10H2,1-4H3.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile has a molecular weight of 289.23 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 175054044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).