calcium;cyanamide;hydride

CH4CaN2 — CID 175350827

IUPACcalcium;cyanamide;hydride
SMILESN#CN.[Ca+2].[H-].[H-]
InChIInChI=1S/CH2N2.Ca.2H/c2-1-3;;;/h2H2;;;/q;+2;2*-1
InChIKeyOTIMKWXEQJCFLS-UHFFFAOYSA-N
MW84.13 g/mol
LogP-0.73
Rot. Bonds

About calcium;cyanamide;hydride

calcium;cyanamide;hydride (PubChem CID 175350827) has the molecular formula CH4CaN2 and a molecular weight of 84.13 g/mol. Its IUPAC name is calcium;cyanamide;hydride.

Molecular Properties

Compound Namecalcium;cyanamide;hydride
PubChem CID175350827
Molecular FormulaCH4CaN2
Molecular Weight84.13 g/mol
Exact Mass84.00
IUPAC Namecalcium;cyanamide;hydride
SMILESN#CN.[Ca+2].[H-].[H-]
InChIInChI=1S/CH2N2.Ca.2H/c2-1-3;;;/h2H2;;;/q;+2;2*-1
InChIKeyOTIMKWXEQJCFLS-UHFFFAOYSA-N
XLogP-0.73
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.13
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;cyanamide;hydride?
The IUPAC name of calcium;cyanamide;hydride (CID 175350827) is calcium;cyanamide;hydride.
What is the SMILES notation for calcium;cyanamide;hydride?
The canonical SMILES for calcium;cyanamide;hydride is N#CN.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;cyanamide;hydride?
The InChIKey is OTIMKWXEQJCFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2N2.Ca.2H/c2-1-3;;;/h2H2;;;/q;+2;2*-1.
What are the key properties of calcium;cyanamide;hydride?
calcium;cyanamide;hydride has a molecular weight of 84.13 g/mol, XLogP of -0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;cyanamide;hydride is sourced from PubChem (CID 175350827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).