copper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione

C12H11CuNO7 — CID 169308979

IUPACcopper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione
SMILESO=C(CO)C(C(=O)CO)=C(O)c1ccc([N+](=O)[O-])cc1.[Cu]
InChIInChI=1S/C12H11NO7.Cu/c14-5-9(16)11(10(17)6-15)12(18)7-1-3-8(4-2-7)13(19)20;/h1-4,14-15,18H,5-6H2;
InChIKeyRLYPUMKEVSBFPE-UHFFFAOYSA-N
MW344.77 g/mol
LogP-0.02
Rot. Bonds6

About copper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione

copper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione (PubChem CID 169308979) has the molecular formula C12H11CuNO7 and a molecular weight of 344.77 g/mol. Its IUPAC name is copper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione.

Molecular Properties

Compound Namecopper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione
PubChem CID169308979
Molecular FormulaC12H11CuNO7
Molecular Weight344.77 g/mol
Exact Mass343.98
IUPAC Namecopper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione
SMILESO=C(CO)C(C(=O)CO)=C(O)c1ccc([N+](=O)[O-])cc1.[Cu]
InChIInChI=1S/C12H11NO7.Cu/c14-5-9(16)11(10(17)6-15)12(18)7-1-3-8(4-2-7)13(19)20;/h1-4,14-15,18H,5-6H2;
InChIKeyRLYPUMKEVSBFPE-UHFFFAOYSA-N
XLogP-0.02
TPSA137.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

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CID 71404405
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tert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate
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CID 172745216
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4-(4-nitroanilino)benzamide
CID 11265357
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CID 175807940
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
carbonic acid;ethane-1,2-diol;nitrobenzene
CID 175059732

Frequently Asked Questions

What is the IUPAC name of copper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione?
The IUPAC name of copper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione (CID 169308979) is copper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione.
What is the SMILES notation for copper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione?
The canonical SMILES for copper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione is O=C(CO)C(C(=O)CO)=C(O)c1ccc([N+](=O)[O-])cc1.[Cu].
What is the InChIKey of copper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione?
The InChIKey is RLYPUMKEVSBFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO7.Cu/c14-5-9(16)11(10(17)6-15)12(18)7-1-3-8(4-2-7)13(19)20;/h1-4,14-15,18H,5-6H2;.
What are the key properties of copper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione?
copper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione has a molecular weight of 344.77 g/mol, XLogP of -0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione is sourced from PubChem (CID 169308979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).