2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol

C10H13BINO4 — CID 149417122

IUPAC2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol
SMILESNC[C@H]1OB(O)c2c(OCCO)ccc(I)c21
InChIInChI=1S/C10H13BINO4/c12-6-1-2-7(16-4-3-14)10-9(6)8(5-13)17-11(10)15/h1-2,8,14-15H,3-5,13H2/t8-/m1/s1
InChIKeyYSJXZDWDRZURCX-MRVPVSSYSA-N
MW348.93 g/mol
LogP-0.62
Rot. Bonds4

About 2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol

2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol (PubChem CID 149417122) has the molecular formula C10H13BINO4 and a molecular weight of 348.93 g/mol. Its IUPAC name is 2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol
PubChem CID149417122
Molecular FormulaC10H13BINO4
Molecular Weight348.93 g/mol
Exact Mass349.00
IUPAC Name2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol
SMILESNC[C@H]1OB(O)c2c(OCCO)ccc(I)c21
InChIInChI=1S/C10H13BINO4/c12-6-1-2-7(16-4-3-14)10-9(6)8(5-13)17-11(10)15/h1-2,8,14-15H,3-5,13H2/t8-/m1/s1
InChIKeyYSJXZDWDRZURCX-MRVPVSSYSA-N
XLogP-0.62
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.93
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol?
The IUPAC name of 2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol (CID 149417122) is 2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol.
What is the SMILES notation for 2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol?
The canonical SMILES for 2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol is NC[C@H]1OB(O)c2c(OCCO)ccc(I)c21.
What is the InChIKey of 2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol?
The InChIKey is YSJXZDWDRZURCX-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13BINO4/c12-6-1-2-7(16-4-3-14)10-9(6)8(5-13)17-11(10)15/h1-2,8,14-15H,3-5,13H2/t8-/m1/s1.
What are the key properties of 2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol?
2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol has a molecular weight of 348.93 g/mol, XLogP of -0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol is sourced from PubChem (CID 149417122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).