sodium diethyl 2-[(oxidoamino)-phenylmethylidene]propanedioate

C14H16NNaO5 — CID 23667633

IUPACsodium diethyl 2-[(oxidoamino)-phenylmethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(N[O-])c1ccccc1.[Na+]
InChIInChI=1S/C14H16NO5.Na/c1-3-19-13(16)11(14(17)20-4-2)12(15-18)10-8-6-5-7-9-10;/h5-9,15H,3-4H2,1-2H3;/q-1;+1
InChIKeyQCQUOMIBMARNCT-UHFFFAOYSA-N
MW301.27 g/mol
LogP-1.38
Rot. Bonds6

About sodium diethyl 2-[(oxidoamino)-phenylmethylidene]propanedioate

sodium diethyl 2-[(oxidoamino)-phenylmethylidene]propanedioate (PubChem CID 23667633) has the molecular formula C14H16NNaO5 and a molecular weight of 301.27 g/mol. Its IUPAC name is sodium diethyl 2-[(oxidoamino)-phenylmethylidene]propanedioate.

Molecular Properties

Compound Namesodium diethyl 2-[(oxidoamino)-phenylmethylidene]propanedioate
PubChem CID23667633
Molecular FormulaC14H16NNaO5
Molecular Weight301.27 g/mol
Exact Mass301.09
IUPAC Namesodium diethyl 2-[(oxidoamino)-phenylmethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(N[O-])c1ccccc1.[Na+]
InChIInChI=1S/C14H16NO5.Na/c1-3-19-13(16)11(14(17)20-4-2)12(15-18)10-8-6-5-7-9-10;/h5-9,15H,3-4H2,1-2H3;/q-1;+1
InChIKeyQCQUOMIBMARNCT-UHFFFAOYSA-N
XLogP-1.38
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium diethyl 2-[(oxidoamino)-phenylmethylidene]propanedioate?
The IUPAC name of sodium diethyl 2-[(oxidoamino)-phenylmethylidene]propanedioate (CID 23667633) is sodium diethyl 2-[(oxidoamino)-phenylmethylidene]propanedioate.
What is the SMILES notation for sodium diethyl 2-[(oxidoamino)-phenylmethylidene]propanedioate?
The canonical SMILES for sodium diethyl 2-[(oxidoamino)-phenylmethylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(N[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium diethyl 2-[(oxidoamino)-phenylmethylidene]propanedioate?
The InChIKey is QCQUOMIBMARNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO5.Na/c1-3-19-13(16)11(14(17)20-4-2)12(15-18)10-8-6-5-7-9-10;/h5-9,15H,3-4H2,1-2H3;/q-1;+1.
What are the key properties of sodium diethyl 2-[(oxidoamino)-phenylmethylidene]propanedioate?
sodium diethyl 2-[(oxidoamino)-phenylmethylidene]propanedioate has a molecular weight of 301.27 g/mol, XLogP of -1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium diethyl 2-[(oxidoamino)-phenylmethylidene]propanedioate is sourced from PubChem (CID 23667633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).