4-(2-azaniumylethyl)-2-nitrophenolate

C8H10N2O3 — CID 70680331

IUPAC4-(2-azaniumylethyl)-2-nitrophenolate
SMILES[NH3+]CCc1ccc([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H10N2O3/c9-4-3-6-1-2-8(11)7(5-6)10(12)13/h1-2,5,11H,3-4,9H2
InChIKeyIUCYCHQMRZWPGT-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.55
Rot. Bonds3

About 4-(2-azaniumylethyl)-2-nitrophenolate

4-(2-azaniumylethyl)-2-nitrophenolate (PubChem CID 70680331) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 4-(2-azaniumylethyl)-2-nitrophenolate.

Molecular Properties

Compound Name4-(2-azaniumylethyl)-2-nitrophenolate
PubChem CID70680331
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name4-(2-azaniumylethyl)-2-nitrophenolate
SMILES[NH3+]CCc1ccc([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H10N2O3/c9-4-3-6-1-2-8(11)7(5-6)10(12)13/h1-2,5,11H,3-4,9H2
InChIKeyIUCYCHQMRZWPGT-UHFFFAOYSA-N
XLogP-0.55
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.55
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'}

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Related Compounds

2-(3-nitro-4-oxidophenyl)acetate
CID 7058138
4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate
CID 4067595
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
bis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate
CID 139086548
3-nitro-4-oxidobenzenesulfonate
CID 3325460
4-hydroxy-2-nitrophenolate
CID 36690956
4-methyl-2-nitrophenolate
CID 6989903
sodium 4-methyl-2-nitrophenolate
CID 12989561
2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane
CID 146240647
4-tert-butyl-2-nitrophenolate
CID 101202828
4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate
CID 7244817
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355

Frequently Asked Questions

What is the IUPAC name of 4-(2-azaniumylethyl)-2-nitrophenolate?
The IUPAC name of 4-(2-azaniumylethyl)-2-nitrophenolate (CID 70680331) is 4-(2-azaniumylethyl)-2-nitrophenolate.
What is the SMILES notation for 4-(2-azaniumylethyl)-2-nitrophenolate?
The canonical SMILES for 4-(2-azaniumylethyl)-2-nitrophenolate is [NH3+]CCc1ccc([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-azaniumylethyl)-2-nitrophenolate?
The InChIKey is IUCYCHQMRZWPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c9-4-3-6-1-2-8(11)7(5-6)10(12)13/h1-2,5,11H,3-4,9H2.
What are the key properties of 4-(2-azaniumylethyl)-2-nitrophenolate?
4-(2-azaniumylethyl)-2-nitrophenolate has a molecular weight of 182.18 g/mol, XLogP of -0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azaniumylethyl)-2-nitrophenolate is sourced from PubChem (CID 70680331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).