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

C8H12ClN3O4 — CID 171219875

IUPAC5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride
SMILESCl.NC[C@H](N)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H11N3O4.ClH/c9-3-5(10)4-1-6(11(14)15)8(13)7(12)2-4;/h1-2,5,12-13H,3,9-10H2;1H/t5-;/m0./s1
InChIKeyDXCPCDQIQHEKMS-JEDNCBNOSA-N
MW249.65 g/mol
LogP0.39
Rot. Bonds3

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

5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride (PubChem CID 171219875) has the molecular formula C8H12ClN3O4 and a molecular weight of 249.65 g/mol. Its IUPAC name is 5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride
PubChem CID171219875
Molecular FormulaC8H12ClN3O4
Molecular Weight249.65 g/mol
Exact Mass249.05
IUPAC Name5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride
SMILESCl.NC[C@H](N)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H11N3O4.ClH/c9-3-5(10)4-1-6(11(14)15)8(13)7(12)2-4;/h1-2,5,12-13H,3,9-10H2;1H/t5-;/m0./s1
InChIKeyDXCPCDQIQHEKMS-JEDNCBNOSA-N
XLogP0.39
TPSA135.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
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'}

Analyze 5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride 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-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol
CID 131623789
5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol
CID 171200390
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171246414
5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171246410
4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744
5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171200370
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
(1R)-1-(4-chloro-3-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 171225892
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926
4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208094

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride?
The IUPAC name of 5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride (CID 171219875) is 5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride.
What is the SMILES notation for 5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride?
The canonical SMILES for 5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride is Cl.NC[C@H](N)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride?
The InChIKey is DXCPCDQIQHEKMS-JEDNCBNOSA-N. The full InChI is InChI=1S/C8H11N3O4.ClH/c9-3-5(10)4-1-6(11(14)15)8(13)7(12)2-4;/h1-2,5,12-13H,3,9-10H2;1H/t5-;/m0./s1.
What are the key properties of 5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride?
5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride has a molecular weight of 249.65 g/mol, XLogP of 0.39, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride is sourced from PubChem (CID 171219875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).