[(2-amino-4-nitrophenyl)-carboxymethylidene]-methylazanium

C9H10N3O4+ — CID 145476793

IUPAC[(2-amino-4-nitrophenyl)-carboxymethylidene]-methylazanium
SMILESC/[NH+]=C(\C(=O)O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C9H9N3O4/c1-11-8(9(13)14)6-3-2-5(12(15)16)4-7(6)10/h2-4H,10H2,1H3,(H,13,14)/p+1/b11-8-
InChIKeyWRIRVKQEDXYGDE-FLIBITNWSA-O
MW224.20 g/mol
LogP-1.24
Rot. Bonds3

About [(2-amino-4-nitrophenyl)-carboxymethylidene]-methylazanium

[(2-amino-4-nitrophenyl)-carboxymethylidene]-methylazanium (PubChem CID 145476793) has the molecular formula C9H10N3O4+ and a molecular weight of 224.20 g/mol. Its IUPAC name is [(2-amino-4-nitrophenyl)-carboxymethylidene]-methylazanium.

Molecular Properties

Compound Name[(2-amino-4-nitrophenyl)-carboxymethylidene]-methylazanium
PubChem CID145476793
Molecular FormulaC9H10N3O4+
Molecular Weight224.20 g/mol
Exact Mass224.07
IUPAC Name[(2-amino-4-nitrophenyl)-carboxymethylidene]-methylazanium
SMILESC/[NH+]=C(\C(=O)O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C9H9N3O4/c1-11-8(9(13)14)6-3-2-5(12(15)16)4-7(6)10/h2-4H,10H2,1H3,(H,13,14)/p+1/b11-8-
InChIKeyWRIRVKQEDXYGDE-FLIBITNWSA-O
XLogP-1.24
TPSA120.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

2-amino-4-nitrobenzohydrazide
CID 3575645
2-amino-N-ethyl-4-nitrobenzamide
CID 71534016
2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide
CID 145125100
2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide
CID 67362358
1-(2-amino-4-nitrophenyl)-2-hydroxy-2-(4-nitrophenyl)ethanone
CID 175319505
[(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate
CID 32739392
2-amino-N-(3-aminopropyl)-4-nitrobenzohydrazide
CID 145125005
5-nitro-2-(trideuteriomethyl)aniline
CID 59470960
potassium 2-amino-5-nitrobenzoate
CID 171152190
2-amino-N-but-3-ynyl-4-nitrobenzohydrazide
CID 145124974
aniline;2-methyl-5-nitroaniline
CID 154966094
bis(4-nitrophthalic acid);zirconium
CID 5176883

Frequently Asked Questions

What is the IUPAC name of [(2-amino-4-nitrophenyl)-carboxymethylidene]-methylazanium?
The IUPAC name of [(2-amino-4-nitrophenyl)-carboxymethylidene]-methylazanium (CID 145476793) is [(2-amino-4-nitrophenyl)-carboxymethylidene]-methylazanium.
What is the SMILES notation for [(2-amino-4-nitrophenyl)-carboxymethylidene]-methylazanium?
The canonical SMILES for [(2-amino-4-nitrophenyl)-carboxymethylidene]-methylazanium is C/[NH+]=C(\C(=O)O)c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of [(2-amino-4-nitrophenyl)-carboxymethylidene]-methylazanium?
The InChIKey is WRIRVKQEDXYGDE-FLIBITNWSA-O. The full InChI is InChI=1S/C9H9N3O4/c1-11-8(9(13)14)6-3-2-5(12(15)16)4-7(6)10/h2-4H,10H2,1H3,(H,13,14)/p+1/b11-8-.
What are the key properties of [(2-amino-4-nitrophenyl)-carboxymethylidene]-methylazanium?
[(2-amino-4-nitrophenyl)-carboxymethylidene]-methylazanium has a molecular weight of 224.20 g/mol, XLogP of -1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-amino-4-nitrophenyl)-carboxymethylidene]-methylazanium is sourced from PubChem (CID 145476793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).