5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol

C9H12N2O5 — CID 171200390

IUPAC5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol
SMILESN[C@H](CCO)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H12N2O5/c10-6(1-2-12)5-3-7(11(15)16)9(14)8(13)4-5/h3-4,6,12-14H,1-2,10H2/t6-/m1/s1
InChIKeyFLEXWZXGYRNCAU-ZCFIWIBFSA-N
MW228.20 g/mol
LogP0.39
Rot. Bonds4

About 5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol

5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol (PubChem CID 171200390) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is 5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol
PubChem CID171200390
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol
SMILESN[C@H](CCO)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H12N2O5/c10-6(1-2-12)5-3-7(11(15)16)9(14)8(13)4-5/h3-4,6,12-14H,1-2,10H2/t6-/m1/s1
InChIKeyFLEXWZXGYRNCAU-ZCFIWIBFSA-N
XLogP0.39
TPSA129.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.39
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)-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-(1-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride
CID 170874409
5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171246410
5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171246414
5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol
CID 171266904
5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol
CID 171261227
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926
3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol
CID 170874629
4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208094
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

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol (CID 171200390) is 5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol is N[C@H](CCO)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol?
The InChIKey is FLEXWZXGYRNCAU-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H12N2O5/c10-6(1-2-12)5-3-7(11(15)16)9(14)8(13)4-5/h3-4,6,12-14H,1-2,10H2/t6-/m1/s1.
What are the key properties of 5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol?
5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol has a molecular weight of 228.20 g/mol, XLogP of 0.39, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 171200390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).