sodium (2E)-2-(2-phenylpropylhydrazinylidene)propanoate

C12H15N2NaO2 — CID 23683901

IUPACsodium (2E)-2-(2-phenylpropylhydrazinylidene)propanoate
SMILESC/C(=N\NCC(C)c1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C12H16N2O2.Na/c1-9(11-6-4-3-5-7-11)8-13-14-10(2)12(15)16;/h3-7,9,13H,8H2,1-2H3,(H,15,16);/q;+1/p-1/b14-10+;
InChIKeyABUHJMURCLVEPI-KMZJGFRYSA-M
MW242.25 g/mol
LogP-2.49
Rot. Bonds5

About sodium (2E)-2-(2-phenylpropylhydrazinylidene)propanoate

sodium (2E)-2-(2-phenylpropylhydrazinylidene)propanoate (PubChem CID 23683901) has the molecular formula C12H15N2NaO2 and a molecular weight of 242.25 g/mol. Its IUPAC name is sodium (2E)-2-(2-phenylpropylhydrazinylidene)propanoate.

Molecular Properties

Compound Namesodium (2E)-2-(2-phenylpropylhydrazinylidene)propanoate
PubChem CID23683901
Molecular FormulaC12H15N2NaO2
Molecular Weight242.25 g/mol
Exact Mass242.10
IUPAC Namesodium (2E)-2-(2-phenylpropylhydrazinylidene)propanoate
SMILESC/C(=N\NCC(C)c1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C12H16N2O2.Na/c1-9(11-6-4-3-5-7-11)8-13-14-10(2)12(15)16;/h3-7,9,13H,8H2,1-2H3,(H,15,16);/q;+1/p-1/b14-10+;
InChIKeyABUHJMURCLVEPI-KMZJGFRYSA-M
XLogP-2.49
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 5-2.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (2E)-2-(2-phenylpropylhydrazinylidene)propanoate?
The IUPAC name of sodium (2E)-2-(2-phenylpropylhydrazinylidene)propanoate (CID 23683901) is sodium (2E)-2-(2-phenylpropylhydrazinylidene)propanoate.
What is the SMILES notation for sodium (2E)-2-(2-phenylpropylhydrazinylidene)propanoate?
The canonical SMILES for sodium (2E)-2-(2-phenylpropylhydrazinylidene)propanoate is C/C(=N\NCC(C)c1ccccc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2E)-2-(2-phenylpropylhydrazinylidene)propanoate?
The InChIKey is ABUHJMURCLVEPI-KMZJGFRYSA-M. The full InChI is InChI=1S/C12H16N2O2.Na/c1-9(11-6-4-3-5-7-11)8-13-14-10(2)12(15)16;/h3-7,9,13H,8H2,1-2H3,(H,15,16);/q;+1/p-1/b14-10+;.
What are the key properties of sodium (2E)-2-(2-phenylpropylhydrazinylidene)propanoate?
sodium (2E)-2-(2-phenylpropylhydrazinylidene)propanoate has a molecular weight of 242.25 g/mol, XLogP of -2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2E)-2-(2-phenylpropylhydrazinylidene)propanoate is sourced from PubChem (CID 23683901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).