copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate

C12H10CuN2O5 — CID 58773938

IUPACcopper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate
SMILES[C-]#[N+]/C(C(=O)OCC)=C(/O)c1ccc([N+](=O)[O-])cc1.[Cu]
InChIInChI=1S/C12H10N2O5.Cu/c1-3-19-12(16)10(13-2)11(15)8-4-6-9(7-5-8)14(17)18;/h4-7,15H,3H2,1H3;/b11-10+;
InChIKeyXOHPUNTVWKXNBA-ASTDGNLGSA-N
MW325.77 g/mol
LogP2.30
Rot. Bonds4

About copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate

copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 58773938) has the molecular formula C12H10CuN2O5 and a molecular weight of 325.77 g/mol. Its IUPAC name is copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namecopper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate
PubChem CID58773938
Molecular FormulaC12H10CuN2O5
Molecular Weight325.77 g/mol
Exact Mass324.99
IUPAC Namecopper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate
SMILES[C-]#[N+]/C(C(=O)OCC)=C(/O)c1ccc([N+](=O)[O-])cc1.[Cu]
InChIInChI=1S/C12H10N2O5.Cu/c1-3-19-12(16)10(13-2)11(15)8-4-6-9(7-5-8)14(17)18;/h4-7,15H,3H2,1H3;/b11-10+;
InChIKeyXOHPUNTVWKXNBA-ASTDGNLGSA-N
XLogP2.30
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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

ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
(E)-1-[4-[(E)-2-diazonio-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54721457
(E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enenitrile
CID 168850012
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(4-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 54677749
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146
ethyl (2Z)-2-[(4-nitrophenyl)hydrazinylidene]-2-phenylacetate
CID 139126030
ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate
CID 56955228
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
[3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide
CID 137294116
copper;1,5-dihydroxy-3-[hydroxy-(4-nitrophenyl)methylidene]pentane-2,4-dione
CID 169308979
ethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate
CID 135469848

Frequently Asked Questions

What is the IUPAC name of copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate (CID 58773938) is copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate is [C-]#[N+]/C(C(=O)OCC)=C(/O)c1ccc([N+](=O)[O-])cc1.[Cu].
What is the InChIKey of copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is XOHPUNTVWKXNBA-ASTDGNLGSA-N. The full InChI is InChI=1S/C12H10N2O5.Cu/c1-3-19-12(16)10(13-2)11(15)8-4-6-9(7-5-8)14(17)18;/h4-7,15H,3H2,1H3;/b11-10+;.
What are the key properties of copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate?
copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 325.77 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 58773938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).