3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione

C12H11NO6 — CID 5464105

IUPAC3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O
InChIInChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
InChIKeyUPMRZALMHVUCIN-UHFFFAOYSA-N
MW265.22 g/mol
LogP1.57
Rot. Bonds4

About 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione

3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione (PubChem CID 5464105) has the molecular formula C12H11NO6 and a molecular weight of 265.22 g/mol. Its IUPAC name is 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione
PubChem CID5464105
Molecular FormulaC12H11NO6
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Name3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O
InChIInChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
InChIKeyUPMRZALMHVUCIN-UHFFFAOYSA-N
XLogP1.57
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione?
The IUPAC name of 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione (CID 5464105) is 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione.
What is the SMILES notation for 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione?
The canonical SMILES for 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione is CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O.
What is the InChIKey of 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione?
The InChIKey is UPMRZALMHVUCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3.
What are the key properties of 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione?
3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione has a molecular weight of 265.22 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione is sourced from PubChem (CID 5464105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).