(E)-3-ethoxy-1-hydroxy-3-oxo-1-(2-oxo-1-pent-4-enoylpyrrolidin-3-yl)prop-1-ene-2-diazonium

C14H18N3O5+ — CID 54706695

IUPAC(E)-3-ethoxy-1-hydroxy-3-oxo-1-(2-oxo-1-pent-4-enoylpyrrolidin-3-yl)prop-1-ene-2-diazonium
SMILESC=CCCC(=O)N1CCC(/C(O)=C(\[N+]#N)C(=O)OCC)C1=O
InChIInChI=1S/C14H17N3O5/c1-3-5-6-10(18)17-8-7-9(13(17)20)12(19)11(16-15)14(21)22-4-2/h3,9H,1,4-8H2,2H3/p+1
InChIKeyDNIPSQWAVUBBKB-UHFFFAOYSA-O
MW308.31 g/mol
LogP1.51
Rot. Bonds6

About (E)-3-ethoxy-1-hydroxy-3-oxo-1-(2-oxo-1-pent-4-enoylpyrrolidin-3-yl)prop-1-ene-2-diazonium

(E)-3-ethoxy-1-hydroxy-3-oxo-1-(2-oxo-1-pent-4-enoylpyrrolidin-3-yl)prop-1-ene-2-diazonium (PubChem CID 54706695) has the molecular formula C14H18N3O5+ and a molecular weight of 308.31 g/mol. Its IUPAC name is (E)-3-ethoxy-1-hydroxy-3-oxo-1-(2-oxo-1-pent-4-enoylpyrrolidin-3-yl)prop-1-ene-2-diazonium.

Molecular Properties

Compound Name(E)-3-ethoxy-1-hydroxy-3-oxo-1-(2-oxo-1-pent-4-enoylpyrrolidin-3-yl)prop-1-ene-2-diazonium
PubChem CID54706695
Molecular FormulaC14H18N3O5+
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Name(E)-3-ethoxy-1-hydroxy-3-oxo-1-(2-oxo-1-pent-4-enoylpyrrolidin-3-yl)prop-1-ene-2-diazonium
SMILESC=CCCC(=O)N1CCC(/C(O)=C(\[N+]#N)C(=O)OCC)C1=O
InChIInChI=1S/C14H17N3O5/c1-3-5-6-10(18)17-8-7-9(13(17)20)12(19)11(16-15)14(21)22-4-2/h3,9H,1,4-8H2,2H3/p+1
InChIKeyDNIPSQWAVUBBKB-UHFFFAOYSA-O
XLogP1.51
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'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 (E)-3-ethoxy-1-hydroxy-3-oxo-1-(2-oxo-1-pent-4-enoylpyrrolidin-3-yl)prop-1-ene-2-diazonium?
The IUPAC name of (E)-3-ethoxy-1-hydroxy-3-oxo-1-(2-oxo-1-pent-4-enoylpyrrolidin-3-yl)prop-1-ene-2-diazonium (CID 54706695) is (E)-3-ethoxy-1-hydroxy-3-oxo-1-(2-oxo-1-pent-4-enoylpyrrolidin-3-yl)prop-1-ene-2-diazonium.
What is the SMILES notation for (E)-3-ethoxy-1-hydroxy-3-oxo-1-(2-oxo-1-pent-4-enoylpyrrolidin-3-yl)prop-1-ene-2-diazonium?
The canonical SMILES for (E)-3-ethoxy-1-hydroxy-3-oxo-1-(2-oxo-1-pent-4-enoylpyrrolidin-3-yl)prop-1-ene-2-diazonium is C=CCCC(=O)N1CCC(/C(O)=C(\[N+]#N)C(=O)OCC)C1=O.
What is the InChIKey of (E)-3-ethoxy-1-hydroxy-3-oxo-1-(2-oxo-1-pent-4-enoylpyrrolidin-3-yl)prop-1-ene-2-diazonium?
The InChIKey is DNIPSQWAVUBBKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N3O5/c1-3-5-6-10(18)17-8-7-9(13(17)20)12(19)11(16-15)14(21)22-4-2/h3,9H,1,4-8H2,2H3/p+1.
What are the key properties of (E)-3-ethoxy-1-hydroxy-3-oxo-1-(2-oxo-1-pent-4-enoylpyrrolidin-3-yl)prop-1-ene-2-diazonium?
(E)-3-ethoxy-1-hydroxy-3-oxo-1-(2-oxo-1-pent-4-enoylpyrrolidin-3-yl)prop-1-ene-2-diazonium has a molecular weight of 308.31 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxy-1-hydroxy-3-oxo-1-(2-oxo-1-pent-4-enoylpyrrolidin-3-yl)prop-1-ene-2-diazonium is sourced from PubChem (CID 54706695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).