1-amino-1-bromoethanol

C2H6BrNO — CID 158110209

IUPAC1-amino-1-bromoethanol
SMILESCC(N)(O)Br
InChIInChI=1S/C2H6BrNO/c1-2(3,4)5/h5H,4H2,1H3
InChIKeyFQIKRBQAZZVTHW-UHFFFAOYSA-N
MW139.98 g/mol
LogP0.01
Rot. Bonds

About 1-amino-1-bromoethanol

1-amino-1-bromoethanol (PubChem CID 158110209) has the molecular formula C2H6BrNO and a molecular weight of 139.98 g/mol. Its IUPAC name is 1-amino-1-bromoethanol.

Molecular Properties

Compound Name1-amino-1-bromoethanol
PubChem CID158110209
Molecular FormulaC2H6BrNO
Molecular Weight139.98 g/mol
Exact Mass138.96
IUPAC Name1-amino-1-bromoethanol
SMILESCC(N)(O)Br
InChIInChI=1S/C2H6BrNO/c1-2(3,4)5/h5H,4H2,1H3
InChIKeyFQIKRBQAZZVTHW-UHFFFAOYSA-N
XLogP0.01
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.98
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-bromoethanol?
The IUPAC name of 1-amino-1-bromoethanol (CID 158110209) is 1-amino-1-bromoethanol.
What is the SMILES notation for 1-amino-1-bromoethanol?
The canonical SMILES for 1-amino-1-bromoethanol is CC(N)(O)Br.
What is the InChIKey of 1-amino-1-bromoethanol?
The InChIKey is FQIKRBQAZZVTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6BrNO/c1-2(3,4)5/h5H,4H2,1H3.
What are the key properties of 1-amino-1-bromoethanol?
1-amino-1-bromoethanol has a molecular weight of 139.98 g/mol, XLogP of 0.01, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-bromoethanol is sourced from PubChem (CID 158110209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).