(2Z)-2-[(4-aminophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid

C17H11NO4 — CID 155550182

IUPAC(2Z)-2-[(4-aminophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESNc1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C17H11NO4/c18-11-4-1-9(2-5-11)7-14-15(19)12-6-3-10(17(21)22)8-13(12)16(14)20/h1-8H,18H2,(H,21,22)/b14-7-
InChIKeySJTHUIHHLWDISZ-AUWJEWJLSA-N
MW293.28 g/mol
LogP2.43
Rot. Bonds2

About (2Z)-2-[(4-aminophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid

(2Z)-2-[(4-aminophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 155550182) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is (2Z)-2-[(4-aminophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2Z)-2-[(4-aminophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID155550182
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name(2Z)-2-[(4-aminophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESNc1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C17H11NO4/c18-11-4-1-9(2-5-11)7-14-15(19)12-6-3-10(17(21)22)8-13(12)16(14)20/h1-8H,18H2,(H,21,22)/b14-7-
InChIKeySJTHUIHHLWDISZ-AUWJEWJLSA-N
XLogP2.43
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-aminophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2Z)-2-[(4-aminophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 155550182) is (2Z)-2-[(4-aminophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2Z)-2-[(4-aminophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2Z)-2-[(4-aminophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid is Nc1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of (2Z)-2-[(4-aminophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is SJTHUIHHLWDISZ-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H11NO4/c18-11-4-1-9(2-5-11)7-14-15(19)12-6-3-10(17(21)22)8-13(12)16(14)20/h1-8H,18H2,(H,21,22)/b14-7-.
What are the key properties of (2Z)-2-[(4-aminophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2Z)-2-[(4-aminophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-aminophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 155550182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).