3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

C16H17BN2O2 — CID 153438011

IUPAC3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILES[C-]#[N+]c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2cn1
InChIInChI=1S/C16H17BN2O2/c1-15(2)16(3,4)21-17(20-15)13-8-6-7-11-9-14(18-5)19-10-12(11)13/h6-10H,1-4H3
InChIKeyNSFBKJPQNGYLFN-UHFFFAOYSA-N
MW280.14 g/mol
LogP3.08
Rot. Bonds1

About 3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (PubChem CID 153438011) has the molecular formula C16H17BN2O2 and a molecular weight of 280.14 g/mol. Its IUPAC name is 3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

Molecular Properties

Compound Name3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
PubChem CID153438011
Molecular FormulaC16H17BN2O2
Molecular Weight280.14 g/mol
Exact Mass280.14
IUPAC Name3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILES[C-]#[N+]c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2cn1
InChIInChI=1S/C16H17BN2O2/c1-15(2)16(3,4)21-17(20-15)13-8-6-7-11-9-14(18-5)19-10-12(11)13/h6-10H,1-4H3
InChIKeyNSFBKJPQNGYLFN-UHFFFAOYSA-N
XLogP3.08
TPSA35.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.14
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline with MolForge

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Related Compounds

1-Isoquinolinamine
CID 73742
Isoquinolin-3-Amine
CID 311869
N-methylisoquinolin-1-amine
CID 22978454
N-Isoquinolin-1-yl-guanidine
CID 18771297
N-Isoquinolin-3-yl-guanidine
CID 21192489
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 2760594
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 16102695
(3-(1-Aminoisoquinolin-6-yl)phenyl)boronic acid
CID 137349137
2-Methylisoquinolin-2-ium-3-amine iodide
CID 137645519
4-Methylisoquinolin-3-amine
CID 324771
5-Methylisoquinolin-1-amine
CID 21041476
N-benzyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 44755164

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The IUPAC name of 3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (CID 153438011) is 3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.
What is the SMILES notation for 3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The canonical SMILES for 3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is [C-]#[N+]c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2cn1.
What is the InChIKey of 3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The InChIKey is NSFBKJPQNGYLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BN2O2/c1-15(2)16(3,4)21-17(20-15)13-8-6-7-11-9-14(18-5)19-10-12(11)13/h6-10H,1-4H3.
What are the key properties of 3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline has a molecular weight of 280.14 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is sourced from PubChem (CID 153438011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).