sodium 1-(dimethylamino)-3-oxobut-1-en-1-olate

C6H10NNaO2 — CID 23691582

IUPACsodium 1-(dimethylamino)-3-oxobut-1-en-1-olate
SMILESCC(=O)C=C([O-])N(C)C.[Na+]
InChIInChI=1S/C6H11NO2.Na/c1-5(8)4-6(9)7(2)3;/h4,9H,1-3H3;/q;+1/p-1
InChIKeyZQBMAQQSPJNSFN-UHFFFAOYSA-M
MW151.14 g/mol
LogP-3.66
Rot. Bonds2

About sodium 1-(dimethylamino)-3-oxobut-1-en-1-olate

sodium 1-(dimethylamino)-3-oxobut-1-en-1-olate (PubChem CID 23691582) has the molecular formula C6H10NNaO2 and a molecular weight of 151.14 g/mol. Its IUPAC name is sodium 1-(dimethylamino)-3-oxobut-1-en-1-olate.

Molecular Properties

Compound Namesodium 1-(dimethylamino)-3-oxobut-1-en-1-olate
PubChem CID23691582
Molecular FormulaC6H10NNaO2
Molecular Weight151.14 g/mol
Exact Mass151.06
IUPAC Namesodium 1-(dimethylamino)-3-oxobut-1-en-1-olate
SMILESCC(=O)C=C([O-])N(C)C.[Na+]
InChIInChI=1S/C6H11NO2.Na/c1-5(8)4-6(9)7(2)3;/h4,9H,1-3H3;/q;+1/p-1
InChIKeyZQBMAQQSPJNSFN-UHFFFAOYSA-M
XLogP-3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.14
LogP ≤ 5-3.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tris((Z)-4-oxopent-2-en-2-olate);platinum
CID 173155948
indium(3+);tris(4-oxopent-2-en-2-olate)
CID 26667
osmium(2+);bis((Z)-4-oxopent-2-en-2-olate)
CID 22026952
bis((Z)-4-oxopent-2-en-2-olate);platinum(2+)
CID 5483736
tris((Z)-4-oxopent-2-en-2-olate);ytterbium(3+)
CID 14455610
gallium (Z)-4-oxopent-2-en-2-olate
CID 154828612
aluminum tris((E)-4-oxopent-2-en-2-olate)
CID 24884163
bis((Z)-4-oxopent-2-en-2-olate);palladium(2+)
CID 5486778
gold(1+);(Z)-4-oxopent-2-en-2-olate
CID 18374019
lanthanum(3+);tris((E)-4-oxopent-2-en-2-olate)
CID 53384561
tetrakis(4-oxopent-2-en-2-olate);thorium(4+)
CID 3035394
bis((Z)-4-oxopent-2-en-2-olate);oxovanadium(2+)
CID 5486770

Frequently Asked Questions

What is the IUPAC name of sodium 1-(dimethylamino)-3-oxobut-1-en-1-olate?
The IUPAC name of sodium 1-(dimethylamino)-3-oxobut-1-en-1-olate (CID 23691582) is sodium 1-(dimethylamino)-3-oxobut-1-en-1-olate.
What is the SMILES notation for sodium 1-(dimethylamino)-3-oxobut-1-en-1-olate?
The canonical SMILES for sodium 1-(dimethylamino)-3-oxobut-1-en-1-olate is CC(=O)C=C([O-])N(C)C.[Na+].
What is the InChIKey of sodium 1-(dimethylamino)-3-oxobut-1-en-1-olate?
The InChIKey is ZQBMAQQSPJNSFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11NO2.Na/c1-5(8)4-6(9)7(2)3;/h4,9H,1-3H3;/q;+1/p-1.
What are the key properties of sodium 1-(dimethylamino)-3-oxobut-1-en-1-olate?
sodium 1-(dimethylamino)-3-oxobut-1-en-1-olate has a molecular weight of 151.14 g/mol, XLogP of -3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(dimethylamino)-3-oxobut-1-en-1-olate is sourced from PubChem (CID 23691582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).