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

C11H17ClN2O4 — CID 171246414

IUPAC5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
SMILESCC(C)(C)[C@@H](N)c1cc(O)c(O)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H16N2O4.ClH/c1-11(2,3)10(12)6-4-7(13(16)17)9(15)8(14)5-6;/h4-5,10,14-15H,12H2,1-3H3;1H/t10-;/m0./s1
InChIKeyOUSPBMSSCPBFEC-PPHPATTJSA-N
MW276.72 g/mol
LogP2.47
Rot. Bonds2

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

5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride (PubChem CID 171246414) has the molecular formula C11H17ClN2O4 and a molecular weight of 276.72 g/mol. Its IUPAC name is 5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
PubChem CID171246414
Molecular FormulaC11H17ClN2O4
Molecular Weight276.72 g/mol
Exact Mass276.09
IUPAC Name5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
SMILESCC(C)(C)[C@@H](N)c1cc(O)c(O)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H16N2O4.ClH/c1-11(2,3)10(12)6-4-7(13(16)17)9(15)8(14)5-6;/h4-5,10,14-15H,12H2,1-3H3;1H/t10-;/m0./s1
InChIKeyOUSPBMSSCPBFEC-PPHPATTJSA-N
XLogP2.47
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171246410
5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol
CID 131623789
5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol
CID 171266904
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-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171200370
(1S)-1-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131625230
5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol
CID 171261227
5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol
CID 171246405
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride
CID 171258788
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-diiodophenol;hydrochloride
CID 171244914

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride?
The IUPAC name of 5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride (CID 171246414) is 5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride.
What is the SMILES notation for 5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride?
The canonical SMILES for 5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride is CC(C)(C)[C@@H](N)c1cc(O)c(O)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of 5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride?
The InChIKey is OUSPBMSSCPBFEC-PPHPATTJSA-N. The full InChI is InChI=1S/C11H16N2O4.ClH/c1-11(2,3)10(12)6-4-7(13(16)17)9(15)8(14)5-6;/h4-5,10,14-15H,12H2,1-3H3;1H/t10-;/m0./s1.
What are the key properties of 5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride?
5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride has a molecular weight of 276.72 g/mol, XLogP of 2.47, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride is sourced from PubChem (CID 171246414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).