calcium;(cyanoamino) hydrogen carbonate;hydride

C2H4CaN2O3 — CID 174912047

IUPACcalcium;(cyanoamino) hydrogen carbonate;hydride
SMILESN#CNOC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C2H2N2O3.Ca.2H/c3-1-4-7-2(5)6;;;/h4H,(H,5,6);;;/q;+2;2*-1
InChIKeyXUMUHDUCJVMENT-UHFFFAOYSA-N
MW144.14 g/mol
LogP-0.49
Rot. Bonds1

About calcium;(cyanoamino) hydrogen carbonate;hydride

calcium;(cyanoamino) hydrogen carbonate;hydride (PubChem CID 174912047) has the molecular formula C2H4CaN2O3 and a molecular weight of 144.14 g/mol. Its IUPAC name is calcium;(cyanoamino) hydrogen carbonate;hydride.

Molecular Properties

Compound Namecalcium;(cyanoamino) hydrogen carbonate;hydride
PubChem CID174912047
Molecular FormulaC2H4CaN2O3
Molecular Weight144.14 g/mol
Exact Mass143.98
IUPAC Namecalcium;(cyanoamino) hydrogen carbonate;hydride
SMILESN#CNOC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C2H2N2O3.Ca.2H/c3-1-4-7-2(5)6;;;/h4H,(H,5,6);;;/q;+2;2*-1
InChIKeyXUMUHDUCJVMENT-UHFFFAOYSA-N
XLogP-0.49
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.14
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(cyanoamino) 2-methylbut-2-enoate
CID 57277812
calcium;dicarboxyoxyborinic acid;hydride
CID 175129148
1-O-(cyanoamino) 4-O-sulfino butanedioate
CID 57273250
(cyanoamino) 3-cyanoimino-2-methylbutanoate
CID 57150891
dicalcium;carboxy hydrogen carbonate;hydride
CID 174530537
dicalcium;carboxyoxy hydrogen carbonate;hydride
CID 173048149
(sulfanylamino) hydrogen carbonate
CID 166522443
calcium;alumane;carbonic acid;hydride;trihydrate
CID 173174353
calcium;chloro hydrogen carbonate;hydride
CID 174258358
tripotassium;carbonocyanidic acid;hydride
CID 173291553
magnesium;alumanyl hydrogen carbonate;hydride
CID 173054803
dipotassium;carbonic acid;cyanic acid;hydride
CID 173343855

Frequently Asked Questions

What is the IUPAC name of calcium;(cyanoamino) hydrogen carbonate;hydride?
The IUPAC name of calcium;(cyanoamino) hydrogen carbonate;hydride (CID 174912047) is calcium;(cyanoamino) hydrogen carbonate;hydride.
What is the SMILES notation for calcium;(cyanoamino) hydrogen carbonate;hydride?
The canonical SMILES for calcium;(cyanoamino) hydrogen carbonate;hydride is N#CNOC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;(cyanoamino) hydrogen carbonate;hydride?
The InChIKey is XUMUHDUCJVMENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2N2O3.Ca.2H/c3-1-4-7-2(5)6;;;/h4H,(H,5,6);;;/q;+2;2*-1.
What are the key properties of calcium;(cyanoamino) hydrogen carbonate;hydride?
calcium;(cyanoamino) hydrogen carbonate;hydride has a molecular weight of 144.14 g/mol, XLogP of -0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(cyanoamino) hydrogen carbonate;hydride is sourced from PubChem (CID 174912047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).