2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol

C12H17BrN2O4 — CID 171270660

IUPAC2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol
SMILESCCCC[C@@H](O)[C@@H](N)c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C12H17BrN2O4/c1-2-3-4-10(16)11(14)8-5-7(15(18)19)6-9(13)12(8)17/h5-6,10-11,16-17H,2-4,14H2,1H3/t10-,11+/m1/s1
InChIKeyZKVOEDKPMSJRKU-MNOVXSKESA-N
MW333.18 g/mol
LogP2.61
Rot. Bonds6

About 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol

2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol (PubChem CID 171270660) has the molecular formula C12H17BrN2O4 and a molecular weight of 333.18 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol
PubChem CID171270660
Molecular FormulaC12H17BrN2O4
Molecular Weight333.18 g/mol
Exact Mass332.04
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol
SMILESCCCC[C@@H](O)[C@@H](N)c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C12H17BrN2O4/c1-2-3-4-10(16)11(14)8-5-7(15(18)19)6-9(13)12(8)17/h5-6,10-11,16-17H,2-4,14H2,1H3/t10-,11+/m1/s1
InChIKeyZKVOEDKPMSJRKU-MNOVXSKESA-N
XLogP2.61
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 52.61
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

2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171264984
2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride
CID 171260782
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171264978
2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol
CID 171232890
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol
CID 171270646
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol
CID 171267578
2-[(1R)-1-amino-2-fluoroethyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232884
2-[(1R)-1-amino-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171213284
2-[(1S)-1-amino-2,2-dimethylpropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171244074
2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171213288
2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232927
2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol
CID 171271832

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol (CID 171270660) is 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol is CCCC[C@@H](O)[C@@H](N)c1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol?
The InChIKey is ZKVOEDKPMSJRKU-MNOVXSKESA-N. The full InChI is InChI=1S/C12H17BrN2O4/c1-2-3-4-10(16)11(14)8-5-7(15(18)19)6-9(13)12(8)17/h5-6,10-11,16-17H,2-4,14H2,1H3/t10-,11+/m1/s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol?
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol has a molecular weight of 333.18 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol is sourced from PubChem (CID 171270660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).