2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H15BClNO2 — CID 123417021

IUPAC2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1
InChIInChI=1S/C13H15BClNO2/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,1-4H3
InChIKeyHXSIUSRQVBUBRF-UHFFFAOYSA-N
MW263.53 g/mol
LogP3.19
Rot. Bonds1

About 2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123417021) has the molecular formula C13H15BClNO2 and a molecular weight of 263.53 g/mol. Its IUPAC name is 2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123417021
Molecular FormulaC13H15BClNO2
Molecular Weight263.53 g/mol
Exact Mass263.09
IUPAC Name2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1
InChIInChI=1S/C13H15BClNO2/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,1-4H3
InChIKeyHXSIUSRQVBUBRF-UHFFFAOYSA-N
XLogP3.19
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.53
LogP ≤ 53.19
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

5-isocyano-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 168770762
2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171586084
2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142574077
2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140759127
3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbazole
CID 123245503
(2-chloro-4-isocyanophenyl)boronic acid
CID 153494043
2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134159250
methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 169110043
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
3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176731238
[5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
CID 140925901
ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010524

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123417021) is 2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HXSIUSRQVBUBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BClNO2/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,1-4H3.
What are the key properties of 2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 263.53 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123417021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).