4-[(2S)-aziridin-2-yl]-2-nitrophenol

C8H8N2O3 — CID 55263727

IUPAC4-[(2S)-aziridin-2-yl]-2-nitrophenol
SMILESO=[N+]([O-])c1cc([C@H]2CN2)ccc1O
InChIInChI=1S/C8H8N2O3/c11-8-2-1-5(6-4-9-6)3-7(8)10(12)13/h1-3,6,9,11H,4H2/t6-/m1/s1
InChIKeyJBBLBJDFMXCVRA-ZCFIWIBFSA-N
MW180.16 g/mol
LogP0.94
Rot. Bonds2

About 4-[(2S)-aziridin-2-yl]-2-nitrophenol

4-[(2S)-aziridin-2-yl]-2-nitrophenol (PubChem CID 55263727) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 4-[(2S)-aziridin-2-yl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(2S)-aziridin-2-yl]-2-nitrophenol
PubChem CID55263727
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name4-[(2S)-aziridin-2-yl]-2-nitrophenol
SMILESO=[N+]([O-])c1cc([C@H]2CN2)ccc1O
InChIInChI=1S/C8H8N2O3/c11-8-2-1-5(6-4-9-6)3-7(8)10(12)13/h1-3,6,9,11H,4H2/t6-/m1/s1
InChIKeyJBBLBJDFMXCVRA-ZCFIWIBFSA-N
XLogP0.94
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[(2S)-aziridin-2-yl]-2-nitrophenol 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

4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride
CID 171196666
4-cyclopropyl-2-nitrophenol
CID 12608020
4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde
CID 87074009
2-(4-hydroxy-3-nitrophenyl)-1,3-thiazolidine-5-carboxylic acid
CID 607768
(2R)-2-(4-methyl-3-nitrophenyl)piperazine
CID 171194425
(2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride
CID 171193790
3-nitro-5-[(2R)-piperazin-2-yl]benzene-1,2-diol
CID 171194223
9-(4-hydroxy-3-nitrophenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126040198
3-(4-hydroxy-3-nitrophenyl)-3H-2-benzofuran-1-one
CID 69256611
(2R)-2-(4-methyl-3-nitrophenyl)pyrrolidine
CID 66518975
(2S)-2-(3-methyl-4-nitrophenyl)azetidine
CID 130744358
2-(3-methyl-4-nitrophenyl)azetidine
CID 130043332

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-aziridin-2-yl]-2-nitrophenol?
The IUPAC name of 4-[(2S)-aziridin-2-yl]-2-nitrophenol (CID 55263727) is 4-[(2S)-aziridin-2-yl]-2-nitrophenol.
What is the SMILES notation for 4-[(2S)-aziridin-2-yl]-2-nitrophenol?
The canonical SMILES for 4-[(2S)-aziridin-2-yl]-2-nitrophenol is O=[N+]([O-])c1cc([C@H]2CN2)ccc1O.
What is the InChIKey of 4-[(2S)-aziridin-2-yl]-2-nitrophenol?
The InChIKey is JBBLBJDFMXCVRA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H8N2O3/c11-8-2-1-5(6-4-9-6)3-7(8)10(12)13/h1-3,6,9,11H,4H2/t6-/m1/s1.
What are the key properties of 4-[(2S)-aziridin-2-yl]-2-nitrophenol?
4-[(2S)-aziridin-2-yl]-2-nitrophenol has a molecular weight of 180.16 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-aziridin-2-yl]-2-nitrophenol is sourced from PubChem (CID 55263727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).