4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate

C10H12N2O5 — CID 4067595

IUPAC4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate
SMILESCOC(=O)C([NH3+])Cc1ccc([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O5/c1-17-10(14)7(11)4-6-2-3-9(13)8(5-6)12(15)16/h2-3,5,7,13H,4,11H2,1H3
InChIKeyWMZFQRWZCGEEOA-UHFFFAOYSA-N
MW240.22 g/mol
LogP-1.01
Rot. Bonds4

About 4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate

4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate (PubChem CID 4067595) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is 4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate.

Molecular Properties

Compound Name4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate
PubChem CID4067595
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Name4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate
SMILESCOC(=O)C([NH3+])Cc1ccc([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O5/c1-17-10(14)7(11)4-6-2-3-9(13)8(5-6)12(15)16/h2-3,5,7,13H,4,11H2,1H3
InChIKeyWMZFQRWZCGEEOA-UHFFFAOYSA-N
XLogP-1.01
TPSA120.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate
CID 6561337
methyl 2-bromo-3-(4-bromo-3-nitrophenyl)propanoate
CID 83197950
4-(2-azaniumylethyl)-2-nitrophenolate
CID 70680331
2-(3-nitro-4-oxidophenyl)acetate
CID 7058138
3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
CID 103973341
[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 10569268
[(2R)-3-(3-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7020806
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 171238295
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089
[4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate
CID 138319373
[3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 23378247

Frequently Asked Questions

What is the IUPAC name of 4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate?
The IUPAC name of 4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate (CID 4067595) is 4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate.
What is the SMILES notation for 4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate?
The canonical SMILES for 4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate is COC(=O)C([NH3+])Cc1ccc([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate?
The InChIKey is WMZFQRWZCGEEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-17-10(14)7(11)4-6-2-3-9(13)8(5-6)12(15)16/h2-3,5,7,13H,4,11H2,1H3.
What are the key properties of 4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate?
4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate has a molecular weight of 240.22 g/mol, XLogP of -1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate is sourced from PubChem (CID 4067595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).