1-(dimethylamino)ethane-1,1-diol;oxoborinic acid

C4H12BNO4 — CID 173387728

IUPAC1-(dimethylamino)ethane-1,1-diol;oxoborinic acid
SMILESCN(C)C(C)(O)O.O=BO
InChIInChI=1S/C4H11NO2.BHO2/c1-4(6,7)5(2)3;2-1-3/h6-7H,1-3H3;2H
InChIKeyJVNPLIMJBPQIFB-UHFFFAOYSA-N
MW148.96 g/mol
LogP-1.85
Rot. Bonds1

About 1-(dimethylamino)ethane-1,1-diol;oxoborinic acid

1-(dimethylamino)ethane-1,1-diol;oxoborinic acid (PubChem CID 173387728) has the molecular formula C4H12BNO4 and a molecular weight of 148.96 g/mol. Its IUPAC name is 1-(dimethylamino)ethane-1,1-diol;oxoborinic acid.

Molecular Properties

Compound Name1-(dimethylamino)ethane-1,1-diol;oxoborinic acid
PubChem CID173387728
Molecular FormulaC4H12BNO4
Molecular Weight148.96 g/mol
Exact Mass149.09
IUPAC Name1-(dimethylamino)ethane-1,1-diol;oxoborinic acid
SMILESCN(C)C(C)(O)O.O=BO
InChIInChI=1S/C4H11NO2.BHO2/c1-4(6,7)5(2)3;2-1-3/h6-7H,1-3H3;2H
InChIKeyJVNPLIMJBPQIFB-UHFFFAOYSA-N
XLogP-1.85
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.96
LogP ≤ 5-1.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)ethane-1,1-diol;oxoborinic acid?
The IUPAC name of 1-(dimethylamino)ethane-1,1-diol;oxoborinic acid (CID 173387728) is 1-(dimethylamino)ethane-1,1-diol;oxoborinic acid.
What is the SMILES notation for 1-(dimethylamino)ethane-1,1-diol;oxoborinic acid?
The canonical SMILES for 1-(dimethylamino)ethane-1,1-diol;oxoborinic acid is CN(C)C(C)(O)O.O=BO.
What is the InChIKey of 1-(dimethylamino)ethane-1,1-diol;oxoborinic acid?
The InChIKey is JVNPLIMJBPQIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO2.BHO2/c1-4(6,7)5(2)3;2-1-3/h6-7H,1-3H3;2H.
What are the key properties of 1-(dimethylamino)ethane-1,1-diol;oxoborinic acid?
1-(dimethylamino)ethane-1,1-diol;oxoborinic acid has a molecular weight of 148.96 g/mol, XLogP of -1.85, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)ethane-1,1-diol;oxoborinic acid is sourced from PubChem (CID 173387728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).