1-hydroxy-4-(2-isocyanophenoxy)-3H-2,1-benzoxaborole

C14H10BNO3 — CID 88573555

IUPAC1-hydroxy-4-(2-isocyanophenoxy)-3H-2,1-benzoxaborole
SMILES[C-]#[N+]c1ccccc1Oc1cccc2c1COB2O
InChIInChI=1S/C14H10BNO3/c1-16-12-6-2-3-7-14(12)19-13-8-4-5-11-10(13)9-18-15(11)17/h2-8,17H,9H2
InChIKeyKIMBWRSMRZYGBK-UHFFFAOYSA-N
MW251.05 g/mol
LogP2.25
Rot. Bonds2

About 1-hydroxy-4-(2-isocyanophenoxy)-3H-2,1-benzoxaborole

1-hydroxy-4-(2-isocyanophenoxy)-3H-2,1-benzoxaborole (PubChem CID 88573555) has the molecular formula C14H10BNO3 and a molecular weight of 251.05 g/mol. Its IUPAC name is 1-hydroxy-4-(2-isocyanophenoxy)-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-4-(2-isocyanophenoxy)-3H-2,1-benzoxaborole
PubChem CID88573555
Molecular FormulaC14H10BNO3
Molecular Weight251.05 g/mol
Exact Mass251.08
IUPAC Name1-hydroxy-4-(2-isocyanophenoxy)-3H-2,1-benzoxaborole
SMILES[C-]#[N+]c1ccccc1Oc1cccc2c1COB2O
InChIInChI=1S/C14H10BNO3/c1-16-12-6-2-3-7-14(12)19-13-8-4-5-11-10(13)9-18-15(11)17/h2-8,17H,9H2
InChIKeyKIMBWRSMRZYGBK-UHFFFAOYSA-N
XLogP2.25
TPSA43.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.05
LogP ≤ 52.25
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-4-(2-isocyanophenoxy)-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-4-(2-isocyanophenoxy)-3H-2,1-benzoxaborole (CID 88573555) is 1-hydroxy-4-(2-isocyanophenoxy)-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-4-(2-isocyanophenoxy)-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-4-(2-isocyanophenoxy)-3H-2,1-benzoxaborole is [C-]#[N+]c1ccccc1Oc1cccc2c1COB2O.
What is the InChIKey of 1-hydroxy-4-(2-isocyanophenoxy)-3H-2,1-benzoxaborole?
The InChIKey is KIMBWRSMRZYGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BNO3/c1-16-12-6-2-3-7-14(12)19-13-8-4-5-11-10(13)9-18-15(11)17/h2-8,17H,9H2.
What are the key properties of 1-hydroxy-4-(2-isocyanophenoxy)-3H-2,1-benzoxaborole?
1-hydroxy-4-(2-isocyanophenoxy)-3H-2,1-benzoxaborole has a molecular weight of 251.05 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-(2-isocyanophenoxy)-3H-2,1-benzoxaborole is sourced from PubChem (CID 88573555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).