2-carboxyethylidene(dioxido)azanium

C3H4NO4- — CID 102429903

IUPAC2-carboxyethylidene(dioxido)azanium
SMILESO=C(O)CC=[N+]([O-])[O-]
InChIInChI=1S/C3H4NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H-,5,6,7,8)/q-1
InChIKeyKXXXIVRXVXKXPA-UHFFFAOYSA-N
MW118.07 g/mol
LogP-0.46
Rot. Bonds2

About 2-carboxyethylidene(dioxido)azanium

2-carboxyethylidene(dioxido)azanium (PubChem CID 102429903) has the molecular formula C3H4NO4- and a molecular weight of 118.07 g/mol. Its IUPAC name is 2-carboxyethylidene(dioxido)azanium.

Molecular Properties

Compound Name2-carboxyethylidene(dioxido)azanium
PubChem CID102429903
Molecular FormulaC3H4NO4-
Molecular Weight118.07 g/mol
Exact Mass118.01
IUPAC Name2-carboxyethylidene(dioxido)azanium
SMILESO=C(O)CC=[N+]([O-])[O-]
InChIInChI=1S/C3H4NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H-,5,6,7,8)/q-1
InChIKeyKXXXIVRXVXKXPA-UHFFFAOYSA-N
XLogP-0.46
TPSA86.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.07
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carboxyethylidene(dioxido)azanium?
The IUPAC name of 2-carboxyethylidene(dioxido)azanium (CID 102429903) is 2-carboxyethylidene(dioxido)azanium.
What is the SMILES notation for 2-carboxyethylidene(dioxido)azanium?
The canonical SMILES for 2-carboxyethylidene(dioxido)azanium is O=C(O)CC=[N+]([O-])[O-].
What is the InChIKey of 2-carboxyethylidene(dioxido)azanium?
The InChIKey is KXXXIVRXVXKXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H-,5,6,7,8)/q-1.
What are the key properties of 2-carboxyethylidene(dioxido)azanium?
2-carboxyethylidene(dioxido)azanium has a molecular weight of 118.07 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethylidene(dioxido)azanium is sourced from PubChem (CID 102429903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).