3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol

C10H13N3O4 — CID 171194223

IUPAC3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol
SMILESO=[N+]([O-])c1cc([C@@H]2CNCCN2)cc(O)c1O
InChIInChI=1S/C10H13N3O4/c14-9-4-6(7-5-11-1-2-12-7)3-8(10(9)15)13(16)17/h3-4,7,11-12,14-15H,1-2,5H2/t7-/m0/s1
InChIKeyDFTYUEBUTRIRKJ-ZETCQYMHSA-N
MW239.23 g/mol
LogP0.24
Rot. Bonds2

About 3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol

3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol (PubChem CID 171194223) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol
PubChem CID171194223
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol
SMILESO=[N+]([O-])c1cc([C@@H]2CNCCN2)cc(O)c1O
InChIInChI=1S/C10H13N3O4/c14-9-4-6(7-5-11-1-2-12-7)3-8(10(9)15)13(16)17/h3-4,7,11-12,14-15H,1-2,5H2/t7-/m0/s1
InChIKeyDFTYUEBUTRIRKJ-ZETCQYMHSA-N
XLogP0.24
TPSA107.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.24
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-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol
CID 131543750
3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride
CID 171195837
(2R)-2-(4-methyl-3-nitrophenyl)piperazine
CID 171194425
(2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride
CID 171193790
(2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride
CID 171193664
4-[(2S)-aziridin-2-yl]-2-nitrophenol
CID 55263727
(2S)-2-(5-chloro-2-nitrophenyl)piperazine;hydrochloride
CID 171193773
2,6-diiodo-4-[(2R)-piperazin-2-yl]phenol;hydrochloride
CID 171194735
2,6-dichloro-4-[(2S)-piperazin-2-yl]phenol;hydrochloride
CID 171193729
2-(4-nitrophenyl)piperazine;oxalic acid
CID 66712778
(2R)-2-(6-nitro-1,3-benzodioxol-5-yl)piperazine;hydrochloride
CID 171194477
4-(azetidin-3-yl)-2-methyl-6-nitrophenol
CID 171408476

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol?
The IUPAC name of 3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol (CID 171194223) is 3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol.
What is the SMILES notation for 3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol?
The canonical SMILES for 3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol is O=[N+]([O-])c1cc([C@@H]2CNCCN2)cc(O)c1O.
What is the InChIKey of 3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol?
The InChIKey is DFTYUEBUTRIRKJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13N3O4/c14-9-4-6(7-5-11-1-2-12-7)3-8(10(9)15)13(16)17/h3-4,7,11-12,14-15H,1-2,5H2/t7-/m0/s1.
What are the key properties of 3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol?
3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol has a molecular weight of 239.23 g/mol, XLogP of 0.24, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol is sourced from PubChem (CID 171194223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).