4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]morpholine

C12H16BNO3 — CID 134158129

IUPAC4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]morpholine
SMILESOB1OC(CN2CCOCC2)c2ccccc21
InChIInChI=1S/C12H16BNO3/c15-13-11-4-2-1-3-10(11)12(17-13)9-14-5-7-16-8-6-14/h1-4,12,15H,5-9H2
InChIKeyRWUUJJTWGMIMSP-UHFFFAOYSA-N
MW233.08 g/mol
LogP-0.22
Rot. Bonds2

About 4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]morpholine

4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]morpholine (PubChem CID 134158129) has the molecular formula C12H16BNO3 and a molecular weight of 233.08 g/mol. Its IUPAC name is 4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]morpholine.

Molecular Properties

Compound Name4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]morpholine
PubChem CID134158129
Molecular FormulaC12H16BNO3
Molecular Weight233.08 g/mol
Exact Mass233.12
IUPAC Name4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]morpholine
SMILESOB1OC(CN2CCOCC2)c2ccccc21
InChIInChI=1S/C12H16BNO3/c15-13-11-4-2-1-3-10(11)12(17-13)9-14-5-7-16-8-6-14/h1-4,12,15H,5-9H2
InChIKeyRWUUJJTWGMIMSP-UHFFFAOYSA-N
XLogP-0.22
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.08
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]morpholine?
The IUPAC name of 4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]morpholine (CID 134158129) is 4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]morpholine.
What is the SMILES notation for 4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]morpholine?
The canonical SMILES for 4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]morpholine is OB1OC(CN2CCOCC2)c2ccccc21.
What is the InChIKey of 4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]morpholine?
The InChIKey is RWUUJJTWGMIMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO3/c15-13-11-4-2-1-3-10(11)12(17-13)9-14-5-7-16-8-6-14/h1-4,12,15H,5-9H2.
What are the key properties of 4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]morpholine?
4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]morpholine has a molecular weight of 233.08 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]morpholine is sourced from PubChem (CID 134158129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).