calcium;formonitrile;hydride;dihydrate

CH7CaNO2 — CID 173463531

IUPACcalcium;formonitrile;hydride;dihydrate
SMILESC#N.O.O.[Ca+2].[H-].[H-]
InChIInChI=1S/CHN.Ca.2H2O.2H/c1-2;;;;;/h1H;;2*1H2;;/q;+2;;;2*-1
InChIKeyMBNUMWCHFXXIDF-UHFFFAOYSA-N
MW105.15 g/mol
LogP-1.67
Rot. Bonds

About calcium;formonitrile;hydride;dihydrate

calcium;formonitrile;hydride;dihydrate (PubChem CID 173463531) has the molecular formula CH7CaNO2 and a molecular weight of 105.15 g/mol. Its IUPAC name is calcium;formonitrile;hydride;dihydrate.

Molecular Properties

Compound Namecalcium;formonitrile;hydride;dihydrate
PubChem CID173463531
Molecular FormulaCH7CaNO2
Molecular Weight105.15 g/mol
Exact Mass105.01
IUPAC Namecalcium;formonitrile;hydride;dihydrate
SMILESC#N.O.O.[Ca+2].[H-].[H-]
InChIInChI=1S/CHN.Ca.2H2O.2H/c1-2;;;;;/h1H;;2*1H2;;/q;+2;;;2*-1
InChIKeyMBNUMWCHFXXIDF-UHFFFAOYSA-N
XLogP-1.67
TPSA86.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.15
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of calcium;formonitrile;hydride;dihydrate?
The IUPAC name of calcium;formonitrile;hydride;dihydrate (CID 173463531) is calcium;formonitrile;hydride;dihydrate.
What is the SMILES notation for calcium;formonitrile;hydride;dihydrate?
The canonical SMILES for calcium;formonitrile;hydride;dihydrate is C#N.O.O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;formonitrile;hydride;dihydrate?
The InChIKey is MBNUMWCHFXXIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/CHN.Ca.2H2O.2H/c1-2;;;;;/h1H;;2*1H2;;/q;+2;;;2*-1.
What are the key properties of calcium;formonitrile;hydride;dihydrate?
calcium;formonitrile;hydride;dihydrate has a molecular weight of 105.15 g/mol, XLogP of -1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;formonitrile;hydride;dihydrate is sourced from PubChem (CID 173463531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).