2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole

C12H11BClNO2 — CID 140829402

IUPAC2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole
SMILESCn1cccc1-c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C12H11BClNO2/c1-15-4-2-3-12(15)9-6-10-8(5-11(9)14)7-17-13(10)16/h2-6,16H,7H2,1H3
InChIKeyMTEYGJPGECZKEG-UHFFFAOYSA-N
MW247.49 g/mol
LogP1.56
Rot. Bonds1

About 2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole

2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole (PubChem CID 140829402) has the molecular formula C12H11BClNO2 and a molecular weight of 247.49 g/mol. Its IUPAC name is 2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole.

Molecular Properties

Compound Name2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole
PubChem CID140829402
Molecular FormulaC12H11BClNO2
Molecular Weight247.49 g/mol
Exact Mass247.06
IUPAC Name2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole
SMILESCn1cccc1-c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C12H11BClNO2/c1-15-4-2-3-12(15)9-6-10-8(5-11(9)14)7-17-13(10)16/h2-6,16H,7H2,1H3
InChIKeyMTEYGJPGECZKEG-UHFFFAOYSA-N
XLogP1.56
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.49
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole?
The IUPAC name of 2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole (CID 140829402) is 2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole.
What is the SMILES notation for 2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole?
The canonical SMILES for 2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole is Cn1cccc1-c1cc2c(cc1Cl)COB2O.
What is the InChIKey of 2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole?
The InChIKey is MTEYGJPGECZKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BClNO2/c1-15-4-2-3-12(15)9-6-10-8(5-11(9)14)7-17-13(10)16/h2-6,16H,7H2,1H3.
What are the key properties of 2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole?
2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole has a molecular weight of 247.49 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole is sourced from PubChem (CID 140829402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).