sodium;but-2-enediamide;nitrate

C4H6N3NaO5 — CID 175419851

IUPACsodium;but-2-enediamide;nitrate
SMILESNC(=O)C=CC(N)=O.O=[N+]([O-])[O-].[Na+]
InChIInChI=1S/C4H6N2O2.NO3.Na/c5-3(7)1-2-4(6)8;2-1(3)4;/h1-2H,(H2,5,7)(H2,6,8);;/q;-1;+1
InChIKeyLPSMTRONQFYCEE-UHFFFAOYSA-N
MW199.10 g/mol
LogP-4.72
Rot. Bonds2

About sodium;but-2-enediamide;nitrate

sodium;but-2-enediamide;nitrate (PubChem CID 175419851) has the molecular formula C4H6N3NaO5 and a molecular weight of 199.10 g/mol. Its IUPAC name is sodium;but-2-enediamide;nitrate.

Molecular Properties

Compound Namesodium;but-2-enediamide;nitrate
PubChem CID175419851
Molecular FormulaC4H6N3NaO5
Molecular Weight199.10 g/mol
Exact Mass199.02
IUPAC Namesodium;but-2-enediamide;nitrate
SMILESNC(=O)C=CC(N)=O.O=[N+]([O-])[O-].[Na+]
InChIInChI=1S/C4H6N2O2.NO3.Na/c5-3(7)1-2-4(6)8;2-1(3)4;/h1-2H,(H2,5,7)(H2,6,8);;/q;-1;+1
InChIKeyLPSMTRONQFYCEE-UHFFFAOYSA-N
XLogP-4.72
TPSA152.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.10
LogP ≤ 5-4.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 sodium;but-2-enediamide;nitrate?
The IUPAC name of sodium;but-2-enediamide;nitrate (CID 175419851) is sodium;but-2-enediamide;nitrate.
What is the SMILES notation for sodium;but-2-enediamide;nitrate?
The canonical SMILES for sodium;but-2-enediamide;nitrate is NC(=O)C=CC(N)=O.O=[N+]([O-])[O-].[Na+].
What is the InChIKey of sodium;but-2-enediamide;nitrate?
The InChIKey is LPSMTRONQFYCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2.NO3.Na/c5-3(7)1-2-4(6)8;2-1(3)4;/h1-2H,(H2,5,7)(H2,6,8);;/q;-1;+1.
What are the key properties of sodium;but-2-enediamide;nitrate?
sodium;but-2-enediamide;nitrate has a molecular weight of 199.10 g/mol, XLogP of -4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;but-2-enediamide;nitrate is sourced from PubChem (CID 175419851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).