aziridin-1-ium;2-nitrophenolate

C8H10N2O3 — CID 159334140

IUPACaziridin-1-ium;2-nitrophenolate
SMILESC1C[NH2+]1.O=[N+]([O-])c1ccccc1[O-]
InChIInChI=1S/C6H5NO3.C2H5N/c8-6-4-2-1-3-5(6)7(9)10;1-2-3-1/h1-4,8H;3H,1-2H2
InChIKeyLFHUXOIUOYYQHK-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.77
Rot. Bonds1

About aziridin-1-ium;2-nitrophenolate

aziridin-1-ium;2-nitrophenolate (PubChem CID 159334140) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is aziridin-1-ium;2-nitrophenolate.

Molecular Properties

Compound Nameaziridin-1-ium;2-nitrophenolate
PubChem CID159334140
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Nameaziridin-1-ium;2-nitrophenolate
SMILESC1C[NH2+]1.O=[N+]([O-])c1ccccc1[O-]
InChIInChI=1S/C6H5NO3.C2H5N/c8-6-4-2-1-3-5(6)7(9)10;1-2-3-1/h1-4,8H;3H,1-2H2
InChIKeyLFHUXOIUOYYQHK-UHFFFAOYSA-N
XLogP-0.77
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

azanide;1,2-dinitrobenzene;platinum
CID 158959684
6-methylpyridin-1-ium-2-amine;2-nitrophenolate
CID 134163486
1-bromo-2-nitrobenzene
CID 158366116
sodium 2-nitrobenzaldehyde
CID 23669302
ethane;2-nitrobenzaldehyde
CID 91029364
disodium;hydride;2-nitrophenol
CID 174745512
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
acetonitrile;1,2-dinitrobenzene
CID 174895848
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711
2-nitroaniline;dihydrochloride
CID 69408891
2-nitroaniline;sulfane
CID 175331446
methanol;2-nitrophenol
CID 157303764

Frequently Asked Questions

What is the IUPAC name of aziridin-1-ium;2-nitrophenolate?
The IUPAC name of aziridin-1-ium;2-nitrophenolate (CID 159334140) is aziridin-1-ium;2-nitrophenolate.
What is the SMILES notation for aziridin-1-ium;2-nitrophenolate?
The canonical SMILES for aziridin-1-ium;2-nitrophenolate is C1C[NH2+]1.O=[N+]([O-])c1ccccc1[O-].
What is the InChIKey of aziridin-1-ium;2-nitrophenolate?
The InChIKey is LFHUXOIUOYYQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3.C2H5N/c8-6-4-2-1-3-5(6)7(9)10;1-2-3-1/h1-4,8H;3H,1-2H2.
What are the key properties of aziridin-1-ium;2-nitrophenolate?
aziridin-1-ium;2-nitrophenolate has a molecular weight of 182.18 g/mol, XLogP of -0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aziridin-1-ium;2-nitrophenolate is sourced from PubChem (CID 159334140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).