ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate

C17H15Cl2N3O4 — CID 13332178

IUPACethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate
SMILESCCOC(=O)C/C(=N\Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H15Cl2N3O4/c1-2-26-17(23)10-14(11-6-4-3-5-7-11)20-21-15-8-12(18)13(19)9-16(15)22(24)25/h3-9,21H,2,10H2,1H3/b20-14+
InChIKeyVBJLHAYARSXOID-XSFVSMFZSA-N
MW396.23 g/mol
LogP4.67
Rot. Bonds7

About ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate

ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate (PubChem CID 13332178) has the molecular formula C17H15Cl2N3O4 and a molecular weight of 396.23 g/mol. Its IUPAC name is ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate
PubChem CID13332178
Molecular FormulaC17H15Cl2N3O4
Molecular Weight396.23 g/mol
Exact Mass395.04
IUPAC Nameethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate
SMILESCCOC(=O)C/C(=N\Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H15Cl2N3O4/c1-2-26-17(23)10-14(11-6-4-3-5-7-11)20-21-15-8-12(18)13(19)9-16(15)22(24)25/h3-9,21H,2,10H2,1H3/b20-14+
InChIKeyVBJLHAYARSXOID-XSFVSMFZSA-N
XLogP4.67
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate?
The IUPAC name of ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate (CID 13332178) is ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate?
The canonical SMILES for ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate is CCOC(=O)C/C(=N\Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate?
The InChIKey is VBJLHAYARSXOID-XSFVSMFZSA-N. The full InChI is InChI=1S/C17H15Cl2N3O4/c1-2-26-17(23)10-14(11-6-4-3-5-7-11)20-21-15-8-12(18)13(19)9-16(15)22(24)25/h3-9,21H,2,10H2,1H3/b20-14+.
What are the key properties of ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate?
ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate has a molecular weight of 396.23 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate is sourced from PubChem (CID 13332178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).