sodium 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate

C13H16NNaO4 — CID 5104696

IUPACsodium 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate
SMILESCOC(=O)C=C(C)NC(C(=O)[O-])C1=CCC=CC1.[Na+]
InChIInChI=1S/C13H17NO4.Na/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10;/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17);/q;+1/p-1
InChIKeyXWVDGMIXJIIFTO-UHFFFAOYSA-M
MW273.26 g/mol
LogP-2.95
Rot. Bonds5

About sodium 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate

sodium 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate (PubChem CID 5104696) has the molecular formula C13H16NNaO4 and a molecular weight of 273.26 g/mol. Its IUPAC name is sodium 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate.

Molecular Properties

Compound Namesodium 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate
PubChem CID5104696
Molecular FormulaC13H16NNaO4
Molecular Weight273.26 g/mol
Exact Mass273.10
IUPAC Namesodium 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate
SMILESCOC(=O)C=C(C)NC(C(=O)[O-])C1=CCC=CC1.[Na+]
InChIInChI=1S/C13H17NO4.Na/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10;/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17);/q;+1/p-1
InChIKeyXWVDGMIXJIIFTO-UHFFFAOYSA-M
XLogP-2.95
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 5-2.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate?
The IUPAC name of sodium 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate (CID 5104696) is sodium 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate.
What is the SMILES notation for sodium 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate?
The canonical SMILES for sodium 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate is COC(=O)C=C(C)NC(C(=O)[O-])C1=CCC=CC1.[Na+].
What is the InChIKey of sodium 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate?
The InChIKey is XWVDGMIXJIIFTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17NO4.Na/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10;/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate?
sodium 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate has a molecular weight of 273.26 g/mol, XLogP of -2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-cyclohexa-1,4-dien-1-yl-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate is sourced from PubChem (CID 5104696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).