2-[(E)-[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium

C12H15Cl2N2O3+ — CID 58436787

IUPAC2-[(E)-[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium
SMILES[NH3+]CCO/N=C(\CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O3/c13-9-2-1-8(7-10(9)14)11(3-4-12(17)18)16-19-6-5-15/h1-2,7H,3-6,15H2,(H,17,18)/p+1/b16-11+
InChIKeyTUJKGJWQAQEKOW-LFIBNONCSA-O
MW306.17 g/mol
LogP1.82
Rot. Bonds7

About 2-[(E)-[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium

2-[(E)-[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium (PubChem CID 58436787) has the molecular formula C12H15Cl2N2O3+ and a molecular weight of 306.17 g/mol. Its IUPAC name is 2-[(E)-[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium.

Molecular Properties

Compound Name2-[(E)-[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium
PubChem CID58436787
Molecular FormulaC12H15Cl2N2O3+
Molecular Weight306.17 g/mol
Exact Mass305.05
IUPAC Name2-[(E)-[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium
SMILES[NH3+]CCO/N=C(\CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O3/c13-9-2-1-8(7-10(9)14)11(3-4-12(17)18)16-19-6-5-15/h1-2,7H,3-6,15H2,(H,17,18)/p+1/b16-11+
InChIKeyTUJKGJWQAQEKOW-LFIBNONCSA-O
XLogP1.82
TPSA86.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[(E)-[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium?
The IUPAC name of 2-[(E)-[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium (CID 58436787) is 2-[(E)-[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium.
What is the SMILES notation for 2-[(E)-[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium?
The canonical SMILES for 2-[(E)-[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium is [NH3+]CCO/N=C(\CCC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(E)-[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium?
The InChIKey is TUJKGJWQAQEKOW-LFIBNONCSA-O. The full InChI is InChI=1S/C12H14Cl2N2O3/c13-9-2-1-8(7-10(9)14)11(3-4-12(17)18)16-19-6-5-15/h1-2,7H,3-6,15H2,(H,17,18)/p+1/b16-11+.
What are the key properties of 2-[(E)-[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium?
2-[(E)-[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium has a molecular weight of 306.17 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium is sourced from PubChem (CID 58436787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).