diethyl 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedioate

C14H15NO8 — CID 155530022

IUPACdiethyl 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C14H15NO8/c1-3-22-13(18)9(14(19)23-4-2)5-8-6-10(15(20)21)12(17)11(16)7-8/h5-7,16-17H,3-4H2,1-2H3
InChIKeyHGESEOXXCZFNIW-UHFFFAOYSA-N
MW325.27 g/mol
LogP1.52
Rot. Bonds6

About diethyl 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedioate

diethyl 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedioate (PubChem CID 155530022) has the molecular formula C14H15NO8 and a molecular weight of 325.27 g/mol. Its IUPAC name is diethyl 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedioate
PubChem CID155530022
Molecular FormulaC14H15NO8
Molecular Weight325.27 g/mol
Exact Mass325.08
IUPAC Namediethyl 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C14H15NO8/c1-3-22-13(18)9(14(19)23-4-2)5-8-6-10(15(20)21)12(17)11(16)7-8/h5-7,16-17H,3-4H2,1-2H3
InChIKeyHGESEOXXCZFNIW-UHFFFAOYSA-N
XLogP1.52
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 diethyl 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedioate (CID 155530022) is diethyl 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedioate is CCOC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedioate?
The InChIKey is HGESEOXXCZFNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO8/c1-3-22-13(18)9(14(19)23-4-2)5-8-6-10(15(20)21)12(17)11(16)7-8/h5-7,16-17H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedioate?
diethyl 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedioate has a molecular weight of 325.27 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedioate is sourced from PubChem (CID 155530022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).