3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid

C12H11NO7 — CID 67708590

IUPAC3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid
SMILESCC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)CC(=O)O
InChIInChI=1S/C12H11NO7/c1-6(14)8(5-11(16)17)2-7-3-9(13(19)20)12(18)10(15)4-7/h2-4,15,18H,5H2,1H3,(H,16,17)
InChIKeyOBPABFPANAGDBG-UHFFFAOYSA-N
MW281.22 g/mol
LogP1.45
Rot. Bonds5

About 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid

3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid (PubChem CID 67708590) has the molecular formula C12H11NO7 and a molecular weight of 281.22 g/mol. Its IUPAC name is 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid
PubChem CID67708590
Molecular FormulaC12H11NO7
Molecular Weight281.22 g/mol
Exact Mass281.05
IUPAC Name3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid
SMILESCC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)CC(=O)O
InChIInChI=1S/C12H11NO7/c1-6(14)8(5-11(16)17)2-7-3-9(13(19)20)12(18)10(15)4-7/h2-4,15,18H,5H2,1H3,(H,16,17)
InChIKeyOBPABFPANAGDBG-UHFFFAOYSA-N
XLogP1.45
TPSA137.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CID 4659568
acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide
CID 143608893
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
CID 18990391
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 54424215
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride
CID 76532835
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane
CID 143551437
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine
CID 25002353
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde
CID 143526344
4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenolate;(Z)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;molecular iodine;triiodide
CID 160570672
3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde
CID 160975205

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid?
The IUPAC name of 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid (CID 67708590) is 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid.
What is the SMILES notation for 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid?
The canonical SMILES for 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid is CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)CC(=O)O.
What is the InChIKey of 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid?
The InChIKey is OBPABFPANAGDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO7/c1-6(14)8(5-11(16)17)2-7-3-9(13(19)20)12(18)10(15)4-7/h2-4,15,18H,5H2,1H3,(H,16,17).
What are the key properties of 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid?
3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid has a molecular weight of 281.22 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid is sourced from PubChem (CID 67708590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).