2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol

C10H14N2O4 — CID 131360385

IUPAC2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol
SMILESCc1cc([C@H](N)[C@@H](C)O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O4/c1-5-3-7(9(11)6(2)13)10(14)8(4-5)12(15)16/h3-4,6,9,13-14H,11H2,1-2H3/t6-,9-/m1/s1
InChIKeyGRKROJYIAIFVJM-HZGVNTEJSA-N
MW226.23 g/mol
LogP0.99
Rot. Bonds3

About 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol

2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol (PubChem CID 131360385) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol
PubChem CID131360385
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol
SMILESCc1cc([C@H](N)[C@@H](C)O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O4/c1-5-3-7(9(11)6(2)13)10(14)8(4-5)12(15)16/h3-4,6,9,13-14H,11H2,1-2H3/t6-,9-/m1/s1
InChIKeyGRKROJYIAIFVJM-HZGVNTEJSA-N
XLogP0.99
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.99
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

(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)propan-2-ol;hydrochloride
CID 171268542
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride
CID 171271168
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol
CID 131546874
1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene
CID 119010523
4-bromo-2-(1-hydroxyethyl)-6-nitrophenol
CID 69261586
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate
CID 171258844
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153
(1R)-1-(5-methyl-2-nitrophenyl)ethanol
CID 144909779
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine
CID 3933377
5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol
CID 171266904

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol (CID 131360385) is 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol is Cc1cc([C@H](N)[C@@H](C)O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol?
The InChIKey is GRKROJYIAIFVJM-HZGVNTEJSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-5-3-7(9(11)6(2)13)10(14)8(4-5)12(15)16/h3-4,6,9,13-14H,11H2,1-2H3/t6-,9-/m1/s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol?
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol has a molecular weight of 226.23 g/mol, XLogP of 0.99, 3 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-hydroxypropyl]-4-methyl-6-nitrophenol is sourced from PubChem (CID 131360385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).