calcium;methylcyanamide;diformate

C4H6CaN2O4 — CID 175937882

IUPACcalcium;methylcyanamide;diformate
SMILESCNC#N.O=C[O-].O=C[O-].[Ca+2]
InChIInChI=1S/C2H4N2.2CH2O2.Ca/c1-4-2-3;2*2-1-3;/h4H,1H3;2*1H,(H,2,3);/q;;;+2/p-2
InChIKeyHQXYBMUHUQFARQ-UHFFFAOYSA-L
MW186.18 g/mol
LogP-3.96
Rot. Bonds

About calcium;methylcyanamide;diformate

calcium;methylcyanamide;diformate (PubChem CID 175937882) has the molecular formula C4H6CaN2O4 and a molecular weight of 186.18 g/mol. Its IUPAC name is calcium;methylcyanamide;diformate.

Molecular Properties

Compound Namecalcium;methylcyanamide;diformate
PubChem CID175937882
Molecular FormulaC4H6CaN2O4
Molecular Weight186.18 g/mol
Exact Mass186.00
IUPAC Namecalcium;methylcyanamide;diformate
SMILESCNC#N.O=C[O-].O=C[O-].[Ca+2]
InChIInChI=1S/C2H4N2.2CH2O2.Ca/c1-4-2-3;2*2-1-3;/h4H,1H3;2*1H,(H,2,3);/q;;;+2/p-2
InChIKeyHQXYBMUHUQFARQ-UHFFFAOYSA-L
XLogP-3.96
TPSA116.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 5-3.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

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zirconium formate
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CID 159220016
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CID 141398927
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Frequently Asked Questions

What is the IUPAC name of calcium;methylcyanamide;diformate?
The IUPAC name of calcium;methylcyanamide;diformate (CID 175937882) is calcium;methylcyanamide;diformate.
What is the SMILES notation for calcium;methylcyanamide;diformate?
The canonical SMILES for calcium;methylcyanamide;diformate is CNC#N.O=C[O-].O=C[O-].[Ca+2].
What is the InChIKey of calcium;methylcyanamide;diformate?
The InChIKey is HQXYBMUHUQFARQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C2H4N2.2CH2O2.Ca/c1-4-2-3;2*2-1-3;/h4H,1H3;2*1H,(H,2,3);/q;;;+2/p-2.
What are the key properties of calcium;methylcyanamide;diformate?
calcium;methylcyanamide;diformate has a molecular weight of 186.18 g/mol, XLogP of -3.96, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;methylcyanamide;diformate is sourced from PubChem (CID 175937882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).