(5Z)-6-ethoxy-5-[(4-nitrophenyl)hydrazinylidene]-6-oxohexanoic acid

C14H17N3O6 — CID 57403296

IUPAC(5Z)-6-ethoxy-5-[(4-nitrophenyl)hydrazinylidene]-6-oxohexanoic acid
SMILESCCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O6/c1-2-23-14(20)12(4-3-5-13(18)19)16-15-10-6-8-11(9-7-10)17(21)22/h6-9,15H,2-5H2,1H3,(H,18,19)/b16-12-
InChIKeyKATNVRLLTXPDPT-VBKFSLOCSA-N
MW323.31 g/mol
LogP2.18
Rot. Bonds9

About (5Z)-6-ethoxy-5-[(4-nitrophenyl)hydrazinylidene]-6-oxohexanoic acid

(5Z)-6-ethoxy-5-[(4-nitrophenyl)hydrazinylidene]-6-oxohexanoic acid (PubChem CID 57403296) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is (5Z)-6-ethoxy-5-[(4-nitrophenyl)hydrazinylidene]-6-oxohexanoic acid.

Molecular Properties

Compound Name(5Z)-6-ethoxy-5-[(4-nitrophenyl)hydrazinylidene]-6-oxohexanoic acid
PubChem CID57403296
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name(5Z)-6-ethoxy-5-[(4-nitrophenyl)hydrazinylidene]-6-oxohexanoic acid
SMILESCCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O6/c1-2-23-14(20)12(4-3-5-13(18)19)16-15-10-6-8-11(9-7-10)17(21)22/h6-9,15H,2-5H2,1H3,(H,18,19)/b16-12-
InChIKeyKATNVRLLTXPDPT-VBKFSLOCSA-N
XLogP2.18
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (5Z)-6-ethoxy-5-[(4-nitrophenyl)hydrazinylidene]-6-oxohexanoic acid?
The IUPAC name of (5Z)-6-ethoxy-5-[(4-nitrophenyl)hydrazinylidene]-6-oxohexanoic acid (CID 57403296) is (5Z)-6-ethoxy-5-[(4-nitrophenyl)hydrazinylidene]-6-oxohexanoic acid.
What is the SMILES notation for (5Z)-6-ethoxy-5-[(4-nitrophenyl)hydrazinylidene]-6-oxohexanoic acid?
The canonical SMILES for (5Z)-6-ethoxy-5-[(4-nitrophenyl)hydrazinylidene]-6-oxohexanoic acid is CCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5Z)-6-ethoxy-5-[(4-nitrophenyl)hydrazinylidene]-6-oxohexanoic acid?
The InChIKey is KATNVRLLTXPDPT-VBKFSLOCSA-N. The full InChI is InChI=1S/C14H17N3O6/c1-2-23-14(20)12(4-3-5-13(18)19)16-15-10-6-8-11(9-7-10)17(21)22/h6-9,15H,2-5H2,1H3,(H,18,19)/b16-12-.
What are the key properties of (5Z)-6-ethoxy-5-[(4-nitrophenyl)hydrazinylidene]-6-oxohexanoic acid?
(5Z)-6-ethoxy-5-[(4-nitrophenyl)hydrazinylidene]-6-oxohexanoic acid has a molecular weight of 323.31 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-6-ethoxy-5-[(4-nitrophenyl)hydrazinylidene]-6-oxohexanoic acid is sourced from PubChem (CID 57403296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).