3-(1-amino-2-hydroxyethyl)-6-bromobenzene-1,2-diol

C8H10BrNO3 — CID 117372646

IUPAC3-(1-amino-2-hydroxyethyl)-6-bromobenzene-1,2-diol
SMILESNC(CO)c1ccc(Br)c(O)c1O
InChIInChI=1S/C8H10BrNO3/c9-5-2-1-4(6(10)3-11)7(12)8(5)13/h1-2,6,11-13H,3,10H2
InChIKeyUGRJBHKVAKIVFW-UHFFFAOYSA-N
MW248.08 g/mol
LogP0.85
Rot. Bonds2

About 3-(1-amino-2-hydroxyethyl)-6-bromobenzene-1,2-diol

3-(1-amino-2-hydroxyethyl)-6-bromobenzene-1,2-diol (PubChem CID 117372646) has the molecular formula C8H10BrNO3 and a molecular weight of 248.08 g/mol. Its IUPAC name is 3-(1-amino-2-hydroxyethyl)-6-bromobenzene-1,2-diol.

Molecular Properties

Compound Name3-(1-amino-2-hydroxyethyl)-6-bromobenzene-1,2-diol
PubChem CID117372646
Molecular FormulaC8H10BrNO3
Molecular Weight248.08 g/mol
Exact Mass246.98
IUPAC Name3-(1-amino-2-hydroxyethyl)-6-bromobenzene-1,2-diol
SMILESNC(CO)c1ccc(Br)c(O)c1O
InChIInChI=1S/C8H10BrNO3/c9-5-2-1-4(6(10)3-11)7(12)8(5)13/h1-2,6,11-13H,3,10H2
InChIKeyUGRJBHKVAKIVFW-UHFFFAOYSA-N
XLogP0.85
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-amino-2-hydroxyethyl]-4-bromophenol
CID 66515055
6-[(1S)-1-amino-2-hydroxyethyl]-2-bromo-3-chlorophenol;hydrochloride
CID 171257157
3-[(1S)-1-amino-2-hydroxyethyl]-4-bromophenol;hydrochloride
CID 171203542
2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-3-chlorophenol
CID 130950779
(2S)-2-amino-2-(7-bromo-2,3-dihydro-1H-inden-4-yl)ethanol
CID 131215495
2-amino-2-(2-bromo-5-fluorophenyl)ethanol
CID 77130177
2-(1-amino-2-hydroxyethyl)-3-bromo-6-methylphenol
CID 84803050
(2S)-2-amino-2-(2-bromo-5-chlorophenyl)ethanol;hydrochloride
CID 171203752
(2S)-2-amino-2-(2-bromo-4-fluorophenyl)ethanol;hydrochloride
CID 171201244
3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol
CID 130815027
2-[(1R)-1-amino-2-hydroxyethyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253657
2-amino-2-(4-bromo-2-fluorophenyl)ethanol
CID 61056024

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2-hydroxyethyl)-6-bromobenzene-1,2-diol?
The IUPAC name of 3-(1-amino-2-hydroxyethyl)-6-bromobenzene-1,2-diol (CID 117372646) is 3-(1-amino-2-hydroxyethyl)-6-bromobenzene-1,2-diol.
What is the SMILES notation for 3-(1-amino-2-hydroxyethyl)-6-bromobenzene-1,2-diol?
The canonical SMILES for 3-(1-amino-2-hydroxyethyl)-6-bromobenzene-1,2-diol is NC(CO)c1ccc(Br)c(O)c1O.
What is the InChIKey of 3-(1-amino-2-hydroxyethyl)-6-bromobenzene-1,2-diol?
The InChIKey is UGRJBHKVAKIVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO3/c9-5-2-1-4(6(10)3-11)7(12)8(5)13/h1-2,6,11-13H,3,10H2.
What are the key properties of 3-(1-amino-2-hydroxyethyl)-6-bromobenzene-1,2-diol?
3-(1-amino-2-hydroxyethyl)-6-bromobenzene-1,2-diol has a molecular weight of 248.08 g/mol, XLogP of 0.85, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2-hydroxyethyl)-6-bromobenzene-1,2-diol is sourced from PubChem (CID 117372646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).