(2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol

C8H9BrN2O3 — CID 66515400

IUPAC(2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol
SMILESN[C@H](CO)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9BrN2O3/c9-5-1-2-6(7(10)4-12)8(3-5)11(13)14/h1-3,7,12H,4,10H2/t7-/m1/s1
InChIKeyRQUUVCHSUBGMJO-SSDOTTSWSA-N
MW261.07 g/mol
LogP1.35
Rot. Bonds3

About (2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol

(2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol (PubChem CID 66515400) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is (2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol
PubChem CID66515400
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name(2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol
SMILESN[C@H](CO)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9BrN2O3/c9-5-1-2-6(7(10)4-12)8(3-5)11(13)14/h1-3,7,12H,4,10H2/t7-/m1/s1
InChIKeyRQUUVCHSUBGMJO-SSDOTTSWSA-N
XLogP1.35
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine
CID 131190762
1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol
CID 170818974
6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dibromo-4-nitrophenol
CID 66516242
(2R)-2-(4-bromo-2-nitrophenyl)-2-hydroxyacetic acid
CID 131418621
(2R)-2-amino-2-(5-amino-2-nitrophenyl)ethanol
CID 130648335
2-amino-2-(4-bromo-2-fluorophenyl)ethanol
CID 61056024
(2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol
CID 130607743
2-amino-2-(5-fluoro-2-nitrophenyl)ethanol
CID 77129849
1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one
CID 131270198
3-(4-bromo-2-nitrophenyl)pentan-2-one
CID 63196565
2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid
CID 66515307
2-amino-2-(4-bromo-2-chlorophenyl)ethanol;hydrochloride
CID 155888152

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol?
The IUPAC name of (2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol (CID 66515400) is (2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol.
What is the SMILES notation for (2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol?
The canonical SMILES for (2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol is N[C@H](CO)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol?
The InChIKey is RQUUVCHSUBGMJO-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c9-5-1-2-6(7(10)4-12)8(3-5)11(13)14/h1-3,7,12H,4,10H2/t7-/m1/s1.
What are the key properties of (2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol?
(2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol has a molecular weight of 261.07 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol is sourced from PubChem (CID 66515400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).