copper;prop-2-enenitrile;diacetate

C7H9CuNO4 — CID 175223345

IUPACcopper;prop-2-enenitrile;diacetate
SMILESC=CC#N.CC(=O)[O-].CC(=O)[O-].[Cu+2]
InChIInChI=1S/C3H3N.2C2H4O2.Cu/c1-2-3-4;2*1-2(3)4;/h2H,1H2;2*1H3,(H,3,4);/q;;;+2/p-2
InChIKeyLKVOVVHXEDRKJU-UHFFFAOYSA-L
MW234.70 g/mol
LogP-1.79
Rot. Bonds

About copper;prop-2-enenitrile;diacetate

copper;prop-2-enenitrile;diacetate (PubChem CID 175223345) has the molecular formula C7H9CuNO4 and a molecular weight of 234.70 g/mol. Its IUPAC name is copper;prop-2-enenitrile;diacetate.

Molecular Properties

Compound Namecopper;prop-2-enenitrile;diacetate
PubChem CID175223345
Molecular FormulaC7H9CuNO4
Molecular Weight234.70 g/mol
Exact Mass233.98
IUPAC Namecopper;prop-2-enenitrile;diacetate
SMILESC=CC#N.CC(=O)[O-].CC(=O)[O-].[Cu+2]
InChIInChI=1S/C3H3N.2C2H4O2.Cu/c1-2-3-4;2*1-2(3)4;/h2H,1H2;2*1H3,(H,3,4);/q;;;+2/p-2
InChIKeyLKVOVVHXEDRKJU-UHFFFAOYSA-L
XLogP-1.79
TPSA104.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.70
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

acetic acid;prop-2-enenitrile
CID 87100572
acetic acid;buta-1,3-diene;prop-2-enenitrile
CID 160571246
methanol;prop-2-enenitrile
CID 19700097
copper;diacetate;trihydrate
CID 161466720
prop-2-enenitrile;dihydrate
CID 175150408
dicopper diacetate
CID 158276690
acetonitrile;nickel(2+);diacetate
CID 161496135
diazanium;prop-1-ene;diacetate
CID 159968490
nitric acid;prop-2-enenitrile
CID 157263190
2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid
CID 173419486
acetic acid;butanoic acid;prop-2-enenitrile
CID 87328549
strontium;acetate;hexahydrate
CID 19795582

Frequently Asked Questions

What is the IUPAC name of copper;prop-2-enenitrile;diacetate?
The IUPAC name of copper;prop-2-enenitrile;diacetate (CID 175223345) is copper;prop-2-enenitrile;diacetate.
What is the SMILES notation for copper;prop-2-enenitrile;diacetate?
The canonical SMILES for copper;prop-2-enenitrile;diacetate is C=CC#N.CC(=O)[O-].CC(=O)[O-].[Cu+2].
What is the InChIKey of copper;prop-2-enenitrile;diacetate?
The InChIKey is LKVOVVHXEDRKJU-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H3N.2C2H4O2.Cu/c1-2-3-4;2*1-2(3)4;/h2H,1H2;2*1H3,(H,3,4);/q;;;+2/p-2.
What are the key properties of copper;prop-2-enenitrile;diacetate?
copper;prop-2-enenitrile;diacetate has a molecular weight of 234.70 g/mol, XLogP of -1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper;prop-2-enenitrile;diacetate is sourced from PubChem (CID 175223345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).