5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride

C11H17ClN2O5 — CID 171246410

IUPAC5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1cc(O)c(O)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H16N2O5.ClH/c1-11(2,5-14)10(12)6-3-7(13(17)18)9(16)8(15)4-6;/h3-4,10,14-16H,5,12H2,1-2H3;1H/t10-;/m0./s1
InChIKeyKYXBPCYULWTPFJ-PPHPATTJSA-N
MW292.72 g/mol
LogP1.45
Rot. Bonds4

About 5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride

5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride (PubChem CID 171246410) has the molecular formula C11H17ClN2O5 and a molecular weight of 292.72 g/mol. Its IUPAC name is 5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
PubChem CID171246410
Molecular FormulaC11H17ClN2O5
Molecular Weight292.72 g/mol
Exact Mass292.08
IUPAC Name5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1cc(O)c(O)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H16N2O5.ClH/c1-11(2,5-14)10(12)6-3-7(13(17)18)9(16)8(15)4-6;/h3-4,10,14-16H,5,12H2,1-2H3;1H/t10-;/m0./s1
InChIKeyKYXBPCYULWTPFJ-PPHPATTJSA-N
XLogP1.45
TPSA129.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 51.45
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-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171246414
(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248708
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,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-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol
CID 171254705
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol
CID 171249105
(3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol
CID 171245634
5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171200370
(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241616

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride?
The IUPAC name of 5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride (CID 171246410) is 5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride.
What is the SMILES notation for 5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride?
The canonical SMILES for 5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride is CC(C)(CO)[C@@H](N)c1cc(O)c(O)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of 5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride?
The InChIKey is KYXBPCYULWTPFJ-PPHPATTJSA-N. The full InChI is InChI=1S/C11H16N2O5.ClH/c1-11(2,5-14)10(12)6-3-7(13(17)18)9(16)8(15)4-6;/h3-4,10,14-16H,5,12H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of 5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride?
5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride has a molecular weight of 292.72 g/mol, XLogP of 1.45, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride is sourced from PubChem (CID 171246410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).