6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol

C9H11BrN2O4 — CID 66515634

IUPAC6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol
SMILESCc1c(Br)cc([C@@H](N)CO)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C9H11BrN2O4/c1-4-6(10)2-5(7(11)3-13)9(14)8(4)12(15)16/h2,7,13-14H,3,11H2,1H3/t7-/m0/s1
InChIKeyGRMLKASQGHYUIX-ZETCQYMHSA-N
MW291.10 g/mol
LogP1.36
Rot. Bonds3

About 6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol

6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol (PubChem CID 66515634) has the molecular formula C9H11BrN2O4 and a molecular weight of 291.10 g/mol. Its IUPAC name is 6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol.

Molecular Properties

Compound Name6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol
PubChem CID66515634
Molecular FormulaC9H11BrN2O4
Molecular Weight291.10 g/mol
Exact Mass289.99
IUPAC Name6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol
SMILESCc1c(Br)cc([C@@H](N)CO)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C9H11BrN2O4/c1-4-6(10)2-5(7(11)3-13)9(14)8(4)12(15)16/h2,7,13-14H,3,11H2,1H3/t7-/m0/s1
InChIKeyGRMLKASQGHYUIX-ZETCQYMHSA-N
XLogP1.36
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 51.36
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-[(1S)-1-amino-2-hydroxyethyl]-3-bromo-4-chloro-2-nitrophenol
CID 66516433
6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol
CID 66515001
6-[(1R)-1-amino-2-hydroxyethyl]-3,4-dichloro-2-nitrophenol
CID 66515856
6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dibromo-4-nitrophenol
CID 66516242
6-[(1R)-1-amino-2-hydroxyethyl]-4-chloro-3-fluoro-2-nitrophenol
CID 66515519
5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde
CID 7172106
(2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol
CID 130607743
2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol
CID 66514974
2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol
CID 66514961
(2R)-2-amino-2-(3-bromo-4,5-dimethoxy-2-nitrophenyl)ethanol
CID 66516371
2-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-6-methylphenol
CID 66515433
2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol
CID 66515434

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol?
The IUPAC name of 6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol (CID 66515634) is 6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol.
What is the SMILES notation for 6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol?
The canonical SMILES for 6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol is Cc1c(Br)cc([C@@H](N)CO)c(O)c1[N+](=O)[O-].
What is the InChIKey of 6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol?
The InChIKey is GRMLKASQGHYUIX-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11BrN2O4/c1-4-6(10)2-5(7(11)3-13)9(14)8(4)12(15)16/h2,7,13-14H,3,11H2,1H3/t7-/m0/s1.
What are the key properties of 6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol?
6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol has a molecular weight of 291.10 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol is sourced from PubChem (CID 66515634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).