1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole

C18H18BNO3 — CID 58079950

IUPAC1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole
SMILES[C-]#[N+]c1cc(C)c(Oc2cc3c(cc2C)B(O)OC3C)cc1C
InChIInChI=1S/C18H18BNO3/c1-10-8-17(12(3)7-16(10)20-5)22-18-9-14-13(4)23-19(21)15(14)6-11(18)2/h6-9,13,21H,1-4H3
InChIKeyMGTPLTRUXXBKTC-UHFFFAOYSA-N
MW307.16 g/mol
LogP3.73
Rot. Bonds2

About 1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole

1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole (PubChem CID 58079950) has the molecular formula C18H18BNO3 and a molecular weight of 307.16 g/mol. Its IUPAC name is 1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole
PubChem CID58079950
Molecular FormulaC18H18BNO3
Molecular Weight307.16 g/mol
Exact Mass307.14
IUPAC Name1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole
SMILES[C-]#[N+]c1cc(C)c(Oc2cc3c(cc2C)B(O)OC3C)cc1C
InChIInChI=1S/C18H18BNO3/c1-10-8-17(12(3)7-16(10)20-5)22-18-9-14-13(4)23-19(21)15(14)6-11(18)2/h6-9,13,21H,1-4H3
InChIKeyMGTPLTRUXXBKTC-UHFFFAOYSA-N
XLogP3.73
TPSA43.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole (CID 58079950) is 1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole is [C-]#[N+]c1cc(C)c(Oc2cc3c(cc2C)B(O)OC3C)cc1C.
What is the InChIKey of 1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole?
The InChIKey is MGTPLTRUXXBKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BNO3/c1-10-8-17(12(3)7-16(10)20-5)22-18-9-14-13(4)23-19(21)15(14)6-11(18)2/h6-9,13,21H,1-4H3.
What are the key properties of 1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole?
1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole has a molecular weight of 307.16 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 58079950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).