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

C8H10N2O5 — CID 131623789

IUPAC5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol
SMILESN[C@@H](CO)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H10N2O5/c9-5(3-11)4-1-6(10(14)15)8(13)7(12)2-4/h1-2,5,11-13H,3,9H2/t5-/m0/s1
InChIKeyKFDRUTGEPALMFW-YFKPBYRVSA-N
MW214.18 g/mol
LogP-0.00
Rot. Bonds3

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

5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol (PubChem CID 131623789) has the molecular formula C8H10N2O5 and a molecular weight of 214.18 g/mol. Its IUPAC name is 5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol
PubChem CID131623789
Molecular FormulaC8H10N2O5
Molecular Weight214.18 g/mol
Exact Mass214.06
IUPAC Name5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol
SMILESN[C@@H](CO)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H10N2O5/c9-5(3-11)4-1-6(10(14)15)8(13)7(12)2-4/h1-2,5,11-13H,3,9H2/t5-/m0/s1
InChIKeyKFDRUTGEPALMFW-YFKPBYRVSA-N
XLogP-0.00
TPSA129.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.00
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-3-hydroxypropyl]-3-nitrobenzene-1,2-diol
CID 171200390
5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171219875
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
(2R)-2-amino-2-(4-fluoro-3-nitrophenyl)ethanol;hydrochloride
CID 171226598
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
2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol
CID 66514961
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
4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid
CID 66514959
5-(hydroxymethyl)-3-nitrobenzene-1,2-diol
CID 18990374

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol (CID 131623789) is 5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol is N[C@@H](CO)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol?
The InChIKey is KFDRUTGEPALMFW-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H10N2O5/c9-5(3-11)4-1-6(10(14)15)8(13)7(12)2-4/h1-2,5,11-13H,3,9H2/t5-/m0/s1.
What are the key properties of 5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol?
5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol has a molecular weight of 214.18 g/mol, XLogP of -0.00, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 131623789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).