6-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol

C8H8BrClN2O4 — CID 66516433

IUPAC6-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol
SMILESN[C@H](CO)c1cc(Cl)c(Br)c([N+](=O)[O-])c1O
InChIInChI=1S/C8H8BrClN2O4/c9-6-4(10)1-3(5(11)2-13)8(14)7(6)12(15)16/h1,5,13-14H,2,11H2/t5-/m1/s1
InChIKeySIOHZDMPXNWUAA-RXMQYKEDSA-N
MW311.52 g/mol
LogP1.71
Rot. Bonds3

About 6-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol

6-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol (PubChem CID 66516433) has the molecular formula C8H8BrClN2O4 and a molecular weight of 311.52 g/mol. Its IUPAC name is 6-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol.

Molecular Properties

Compound Name6-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol
PubChem CID66516433
Molecular FormulaC8H8BrClN2O4
Molecular Weight311.52 g/mol
Exact Mass309.94
IUPAC Name6-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol
SMILESN[C@H](CO)c1cc(Cl)c(Br)c([N+](=O)[O-])c1O
InChIInChI=1S/C8H8BrClN2O4/c9-6-4(10)1-3(5(11)2-13)8(14)7(6)12(15)16/h1,5,13-14H,2,11H2/t5-/m1/s1
InChIKeySIOHZDMPXNWUAA-RXMQYKEDSA-N
XLogP1.71
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.52
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(1R)-1-amino-2-hydroxyethyl]-3,4-dichloro-2-nitrophenol
CID 66515856
6-[(1R)-1-amino-2-hydroxyethyl]-4-chloro-3-fluoro-2-nitrophenol
CID 66515519
6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol
CID 66515634
6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dibromo-4-nitrophenol
CID 66516242
(2R)-2-amino-2-(3-bromo-4,5-dimethoxy-2-nitrophenyl)ethanol
CID 66516371
6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol
CID 66515001
2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol
CID 66514961
6-(1-amino-2-hydroxyethyl)-4-chloro-2,3-dimethylphenol
CID 77129959
6-[(1S)-1-amino-2-hydroxyethyl]-2-bromo-3-chlorophenol;hydrochloride
CID 171257157
(2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol
CID 66515400
2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol
CID 66514974
2-[(1R)-1-amino-2-hydroxyethyl]-6-chloro-3-nitrophenol
CID 131505079

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol?
The IUPAC name of 6-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol (CID 66516433) is 6-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol.
What is the SMILES notation for 6-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol?
The canonical SMILES for 6-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol is N[C@H](CO)c1cc(Cl)c(Br)c([N+](=O)[O-])c1O.
What is the InChIKey of 6-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol?
The InChIKey is SIOHZDMPXNWUAA-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H8BrClN2O4/c9-6-4(10)1-3(5(11)2-13)8(14)7(6)12(15)16/h1,5,13-14H,2,11H2/t5-/m1/s1.
What are the key properties of 6-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol?
6-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol has a molecular weight of 311.52 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol is sourced from PubChem (CID 66516433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).