2-(diaminomethylideneazaniumyl)acetate

C3H7N3O2 — CID 3946848

IUPAC2-(diaminomethylideneazaniumyl)acetate
SMILESNC(N)=[NH+]CC(=O)[O-]
InChIInChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
InChIKeyBPMFZUMJYQTVII-UHFFFAOYSA-N
MW117.11 g/mol
LogP-4.91
Rot. Bonds2

About 2-(diaminomethylideneazaniumyl)acetate

2-(diaminomethylideneazaniumyl)acetate (PubChem CID 3946848) has the molecular formula C3H7N3O2 and a molecular weight of 117.11 g/mol. Its IUPAC name is 2-(diaminomethylideneazaniumyl)acetate.

Molecular Properties

Compound Name2-(diaminomethylideneazaniumyl)acetate
PubChem CID3946848
Molecular FormulaC3H7N3O2
Molecular Weight117.11 g/mol
Exact Mass117.05
IUPAC Name2-(diaminomethylideneazaniumyl)acetate
SMILESNC(N)=[NH+]CC(=O)[O-]
InChIInChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
InChIKeyBPMFZUMJYQTVII-UHFFFAOYSA-N
XLogP-4.91
TPSA106.14 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.11
LogP ≤ 5-4.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneazaniumyl)acetate?
The IUPAC name of 2-(diaminomethylideneazaniumyl)acetate (CID 3946848) is 2-(diaminomethylideneazaniumyl)acetate.
What is the SMILES notation for 2-(diaminomethylideneazaniumyl)acetate?
The canonical SMILES for 2-(diaminomethylideneazaniumyl)acetate is NC(N)=[NH+]CC(=O)[O-].
What is the InChIKey of 2-(diaminomethylideneazaniumyl)acetate?
The InChIKey is BPMFZUMJYQTVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6).
What are the key properties of 2-(diaminomethylideneazaniumyl)acetate?
2-(diaminomethylideneazaniumyl)acetate has a molecular weight of 117.11 g/mol, XLogP of -4.91, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneazaniumyl)acetate is sourced from PubChem (CID 3946848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).