4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile

C11H11N3O3 — CID 171259776

IUPAC4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile
SMILESN#Cc1cc([C@@H]2CCCN2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O3/c12-6-7-4-8(9-2-1-3-13-9)11(15)10(5-7)14(16)17/h4-5,9,13,15H,1-3H2/t9-/m0/s1
InChIKeyAUIVUUHNMAHBDI-VIFPVBQESA-N
MW233.23 g/mol
LogP1.60
Rot. Bonds2

About 4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile

4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile (PubChem CID 171259776) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile
PubChem CID171259776
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile
SMILESN#Cc1cc([C@@H]2CCCN2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O3/c12-6-7-4-8(9-2-1-3-13-9)11(15)10(5-7)14(16)17/h4-5,9,13,15H,1-3H2/t9-/m0/s1
InChIKeyAUIVUUHNMAHBDI-VIFPVBQESA-N
XLogP1.60
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride
CID 171195223
3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile
CID 131346638
3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride
CID 171195837
2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol
CID 131268033
3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171255816
6-methyl-3-nitro-2-[(2R)-pyrrolidin-2-yl]phenol
CID 131336256
2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol
CID 171196587
(2R)-2-(4-methyl-2-nitrophenyl)pyrrolidine
CID 66519018
5-hydroxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile
CID 130632788
(2R)-2-(5-fluoro-2-nitrophenyl)pyrrolidine;hydrochloride
CID 171195941
2-(2,4-dinitrophenyl)azepane
CID 57177004
3-[(2R)-azetidin-2-yl]-5-fluoro-4-hydroxybenzonitrile
CID 130881763

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile?
The IUPAC name of 4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile (CID 171259776) is 4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile.
What is the SMILES notation for 4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile?
The canonical SMILES for 4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile is N#Cc1cc([C@@H]2CCCN2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile?
The InChIKey is AUIVUUHNMAHBDI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11N3O3/c12-6-7-4-8(9-2-1-3-13-9)11(15)10(5-7)14(16)17/h4-5,9,13,15H,1-3H2/t9-/m0/s1.
What are the key properties of 4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile?
4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile has a molecular weight of 233.23 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile is sourced from PubChem (CID 171259776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).