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

C12H18N2O5 — CID 171261227

IUPAC5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol
SMILESCCC(C)[C@H](O)[C@H](N)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5/c1-3-6(2)11(16)10(13)7-4-8(14(18)19)12(17)9(15)5-7/h4-6,10-11,15-17H,3,13H2,1-2H3/t6?,10-,11+/m1/s1
InChIKeyGPGZZYKHNRZRCL-XNHZYUOPSA-N
MW270.29 g/mol
LogP1.41
Rot. Bonds5

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

5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol (PubChem CID 171261227) has the molecular formula C12H18N2O5 and a molecular weight of 270.29 g/mol. Its IUPAC name is 5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol
PubChem CID171261227
Molecular FormulaC12H18N2O5
Molecular Weight270.29 g/mol
Exact Mass270.12
IUPAC Name5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol
SMILESCCC(C)[C@H](O)[C@H](N)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5/c1-3-6(2)11(16)10(13)7-4-8(14(18)19)12(17)9(15)5-7/h4-6,10-11,15-17H,3,13H2,1-2H3/t6?,10-,11+/m1/s1
InChIKeyGPGZZYKHNRZRCL-XNHZYUOPSA-N
XLogP1.41
TPSA129.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.41
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'}

Analyze 5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol
CID 171266904
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol
CID 131623789
5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171246414
5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171219875
3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride
CID 171262914
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
5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride
CID 171266829
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171242381
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249110
2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171264984

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol (CID 171261227) is 5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol is CCC(C)[C@H](O)[C@H](N)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol?
The InChIKey is GPGZZYKHNRZRCL-XNHZYUOPSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-3-6(2)11(16)10(13)7-4-8(14(18)19)12(17)9(15)5-7/h4-6,10-11,15-17H,3,13H2,1-2H3/t6?,10-,11+/m1/s1.
What are the key properties of 5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol?
5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol has a molecular weight of 270.29 g/mol, XLogP of 1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 171261227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).