3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride

C10H13ClN2O4 — CID 171195837

IUPAC3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc([C@H]2CCCN2)cc(O)c1O
InChIInChI=1S/C10H12N2O4.ClH/c13-9-5-6(7-2-1-3-11-7)4-8(10(9)14)12(15)16;/h4-5,7,11,13-14H,1-3H2;1H/t7-;/m1./s1
InChIKeyNCQIQCZKSCZVQV-OGFXRTJISA-N
MW260.68 g/mol
LogP1.85
Rot. Bonds2

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

3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride (PubChem CID 171195837) has the molecular formula C10H13ClN2O4 and a molecular weight of 260.68 g/mol. Its IUPAC name is 3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride
PubChem CID171195837
Molecular FormulaC10H13ClN2O4
Molecular Weight260.68 g/mol
Exact Mass260.06
IUPAC Name3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc([C@H]2CCCN2)cc(O)c1O
InChIInChI=1S/C10H12N2O4.ClH/c13-9-5-6(7-2-1-3-11-7)4-8(10(9)14)12(15)16;/h4-5,7,11,13-14H,1-3H2;1H/t7-;/m1./s1
InChIKeyNCQIQCZKSCZVQV-OGFXRTJISA-N
XLogP1.85
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.85
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-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol
CID 131543750
3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol
CID 171194223
(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195947
(2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171196352
(2R)-2-(4-methyl-3-nitrophenyl)pyrrolidine
CID 66518975
2-nitro-4-[(2R)-pyrrolidin-2-yl]aniline
CID 66518857
4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride
CID 171196666
4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride
CID 171195223
(2R)-2-(4-methoxy-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195879
4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile
CID 171259776
6-methyl-3-nitro-2-[(2R)-pyrrolidin-2-yl]phenol
CID 131336256
3-fluoro-6-nitro-2-[(2R)-pyrrolidin-2-yl]phenol
CID 66519065

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride (CID 171195837) is 3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride is Cl.O=[N+]([O-])c1cc([C@H]2CCCN2)cc(O)c1O.
What is the InChIKey of 3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride?
The InChIKey is NCQIQCZKSCZVQV-OGFXRTJISA-N. The full InChI is InChI=1S/C10H12N2O4.ClH/c13-9-5-6(7-2-1-3-11-7)4-8(10(9)14)12(15)16;/h4-5,7,11,13-14H,1-3H2;1H/t7-;/m1./s1.
What are the key properties of 3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride?
3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride has a molecular weight of 260.68 g/mol, XLogP of 1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 171195837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).