sodium (E)-N-[2-(but-3-enylamino)ethyl]-4-hydroxy-4-oxobut-2-enimidate

C10H15N2NaO3 — CID 101277428

IUPACsodium (E)-N-[2-(but-3-enylamino)ethyl]-4-hydroxy-4-oxobut-2-enimidate
SMILESC=CCCNCC/N=C([O-])/C=C/C(=O)O.[Na+]
InChIInChI=1S/C10H16N2O3.Na/c1-2-3-6-11-7-8-12-9(13)4-5-10(14)15;/h2,4-5,11H,1,3,6-8H2,(H,12,13)(H,14,15);/q;+1/p-1/b5-4+;
InChIKeyLAKDBRZAADHFHV-FXRZFVDSSA-M
MW234.23 g/mol
LogP-3.44
Rot. Bonds8

About sodium (E)-N-[2-(but-3-enylamino)ethyl]-4-hydroxy-4-oxobut-2-enimidate

sodium (E)-N-[2-(but-3-enylamino)ethyl]-4-hydroxy-4-oxobut-2-enimidate (PubChem CID 101277428) has the molecular formula C10H15N2NaO3 and a molecular weight of 234.23 g/mol. Its IUPAC name is sodium (E)-N-[2-(but-3-enylamino)ethyl]-4-hydroxy-4-oxobut-2-enimidate.

Molecular Properties

Compound Namesodium (E)-N-[2-(but-3-enylamino)ethyl]-4-hydroxy-4-oxobut-2-enimidate
PubChem CID101277428
Molecular FormulaC10H15N2NaO3
Molecular Weight234.23 g/mol
Exact Mass234.10
IUPAC Namesodium (E)-N-[2-(but-3-enylamino)ethyl]-4-hydroxy-4-oxobut-2-enimidate
SMILESC=CCCNCC/N=C([O-])/C=C/C(=O)O.[Na+]
InChIInChI=1S/C10H16N2O3.Na/c1-2-3-6-11-7-8-12-9(13)4-5-10(14)15;/h2,4-5,11H,1,3,6-8H2,(H,12,13)(H,14,15);/q;+1/p-1/b5-4+;
InChIKeyLAKDBRZAADHFHV-FXRZFVDSSA-M
XLogP-3.44
TPSA84.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 5-3.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium (E)-N-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]-4-hydroxy-4-oxobut-2-enimidate
CID 101277466
(E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid
CID 101277489
2-(but-3-enylamino)ethylcarbamic acid
CID 154941093
but-2-enedioic acid;bis(2-(2-hydroxyethylamino)ethanol)
CID 173323087
(Z)-but-2-enedioic acid;hex-1-ene
CID 88803963
(Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid
CID 103266314
sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]but-2-enimidate
CID 101231411
sodium;(Z)-but-2-enedioic acid;ethene
CID 54602803
but-1-ene;(Z)-but-2-enedioic acid
CID 88615133
N-but-3-enylbut-3-en-1-amine;N-prop-2-enylprop-2-en-1-amine
CID 87793604
sodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate
CID 101277141
(Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene
CID 174814897

Frequently Asked Questions

What is the IUPAC name of sodium (E)-N-[2-(but-3-enylamino)ethyl]-4-hydroxy-4-oxobut-2-enimidate?
The IUPAC name of sodium (E)-N-[2-(but-3-enylamino)ethyl]-4-hydroxy-4-oxobut-2-enimidate (CID 101277428) is sodium (E)-N-[2-(but-3-enylamino)ethyl]-4-hydroxy-4-oxobut-2-enimidate.
What is the SMILES notation for sodium (E)-N-[2-(but-3-enylamino)ethyl]-4-hydroxy-4-oxobut-2-enimidate?
The canonical SMILES for sodium (E)-N-[2-(but-3-enylamino)ethyl]-4-hydroxy-4-oxobut-2-enimidate is C=CCCNCC/N=C([O-])/C=C/C(=O)O.[Na+].
What is the InChIKey of sodium (E)-N-[2-(but-3-enylamino)ethyl]-4-hydroxy-4-oxobut-2-enimidate?
The InChIKey is LAKDBRZAADHFHV-FXRZFVDSSA-M. The full InChI is InChI=1S/C10H16N2O3.Na/c1-2-3-6-11-7-8-12-9(13)4-5-10(14)15;/h2,4-5,11H,1,3,6-8H2,(H,12,13)(H,14,15);/q;+1/p-1/b5-4+;.
What are the key properties of sodium (E)-N-[2-(but-3-enylamino)ethyl]-4-hydroxy-4-oxobut-2-enimidate?
sodium (E)-N-[2-(but-3-enylamino)ethyl]-4-hydroxy-4-oxobut-2-enimidate has a molecular weight of 234.23 g/mol, XLogP of -3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-N-[2-(but-3-enylamino)ethyl]-4-hydroxy-4-oxobut-2-enimidate is sourced from PubChem (CID 101277428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).