sodium (E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoate

C10H12NNaO3 — CID 23710269

IUPACsodium (E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoate
SMILESC=CCN(CC=C)C(=O)/C=C/C(=O)[O-].[Na+]
InChIInChI=1S/C10H13NO3.Na/c1-3-7-11(8-4-2)9(12)5-6-10(13)14;/h3-6H,1-2,7-8H2,(H,13,14);/q;+1/p-1/b6-5+;
InChIKeyHYSGDILDKVAOIJ-IPZCTEOASA-M
MW217.20 g/mol
LogP-3.50
Rot. Bonds6

About sodium (E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoate

sodium (E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoate (PubChem CID 23710269) has the molecular formula C10H12NNaO3 and a molecular weight of 217.20 g/mol. Its IUPAC name is sodium (E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoate
PubChem CID23710269
Molecular FormulaC10H12NNaO3
Molecular Weight217.20 g/mol
Exact Mass217.07
IUPAC Namesodium (E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoate
SMILESC=CCN(CC=C)C(=O)/C=C/C(=O)[O-].[Na+]
InChIInChI=1S/C10H13NO3.Na/c1-3-7-11(8-4-2)9(12)5-6-10(13)14;/h3-6H,1-2,7-8H2,(H,13,14);/q;+1/p-1/b6-5+;
InChIKeyHYSGDILDKVAOIJ-IPZCTEOASA-M
XLogP-3.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 5-3.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoate?
The IUPAC name of sodium (E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoate (CID 23710269) is sodium (E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for sodium (E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for sodium (E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoate is C=CCN(CC=C)C(=O)/C=C/C(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoate?
The InChIKey is HYSGDILDKVAOIJ-IPZCTEOASA-M. The full InChI is InChI=1S/C10H13NO3.Na/c1-3-7-11(8-4-2)9(12)5-6-10(13)14;/h3-6H,1-2,7-8H2,(H,13,14);/q;+1/p-1/b6-5+;.
What are the key properties of sodium (E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoate?
sodium (E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoate has a molecular weight of 217.20 g/mol, XLogP of -3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 23710269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).