5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol

C11H16N2O5 — CID 171266904

IUPAC5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol
SMILESCC(C)[C@@H](O)[C@@H](N)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O5/c1-5(2)10(15)9(12)6-3-7(13(17)18)11(16)8(14)4-6/h3-5,9-10,14-16H,12H2,1-2H3/t9-,10+/m0/s1
InChIKeyVZYPCIVOTGRIJU-VHSXEESVSA-N
MW256.26 g/mol
LogP1.02
Rot. Bonds4

About 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol

5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol (PubChem CID 171266904) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol
PubChem CID171266904
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol
SMILESCC(C)[C@@H](O)[C@@H](N)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O5/c1-5(2)10(15)9(12)6-3-7(13(17)18)11(16)8(14)4-6/h3-5,9-10,14-16H,12H2,1-2H3/t9-,10+/m0/s1
InChIKeyVZYPCIVOTGRIJU-VHSXEESVSA-N
XLogP1.02
TPSA129.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol
CID 171261227
5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171246414
5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol
CID 131623789
5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171219875
5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol
CID 171200390
5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171246410
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol
CID 131404150
5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171200370
5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol
CID 171246405
5-(1-amino-2-methylpropyl)benzene-1,2,3-triol
CID 55270365
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol
CID 171261153
(1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol
CID 171262745

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol (CID 171266904) is 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol is CC(C)[C@@H](O)[C@@H](N)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol?
The InChIKey is VZYPCIVOTGRIJU-VHSXEESVSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-5(2)10(15)9(12)6-3-7(13(17)18)11(16)8(14)4-6/h3-5,9-10,14-16H,12H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol?
5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol has a molecular weight of 256.26 g/mol, XLogP of 1.02, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 171266904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).