2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H18BNO2 — CID 154604931

IUPAC2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]c1cccc(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C14H18BNO2/c1-10-11(8-7-9-12(10)16-6)15-17-13(2,3)14(4,5)18-15/h7-9H,1-5H3
InChIKeyGSUDIULDLZIZDN-UHFFFAOYSA-N
MW243.11 g/mol
LogP2.85
Rot. Bonds1

About 2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 154604931) has the molecular formula C14H18BNO2 and a molecular weight of 243.11 g/mol. Its IUPAC name is 2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID154604931
Molecular FormulaC14H18BNO2
Molecular Weight243.11 g/mol
Exact Mass243.14
IUPAC Name2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]c1cccc(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C14H18BNO2/c1-10-11(8-7-9-12(10)16-6)15-17-13(2,3)14(4,5)18-15/h7-9H,1-5H3
InChIKeyGSUDIULDLZIZDN-UHFFFAOYSA-N
XLogP2.85
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.11
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[2-methyl-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140933550
2-[3-[(E)-2-methoxyethenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58494094
2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 123163779
2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140759127
2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 102493581
1-[2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl-dimethylsilane
CID 135057487
2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 171095990
2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123417021
5-isocyano-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 168770762
2-(3-bromo-2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147153649
1-isocyano-2-methyl-3-propan-2-ylbenzene
CID 162773698
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544

Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 154604931) is 2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [C-]#[N+]c1cccc(B2OC(C)(C)C(C)(C)O2)c1C.
What is the InChIKey of 2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GSUDIULDLZIZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO2/c1-10-11(8-7-9-12(10)16-6)15-17-13(2,3)14(4,5)18-15/h7-9H,1-5H3.
What are the key properties of 2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 243.11 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 154604931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).