CID 88512913

CH4CaN2O — CID 88512913

IUPAC—
SMILESN#CN.O.[Ca]
InChIInChI=1S/CH2N2.Ca.H2O/c2-1-3;;/h2H2;;1H2
InChIKeyQEDXGWIFTJGWSU-UHFFFAOYSA-N
MW100.13 g/mol
LogP-1.78
Rot. Bonds

About CID 88512913

CID 88512913 (PubChem CID 88512913) has the molecular formula CH4CaN2O and a molecular weight of 100.13 g/mol.

Molecular Properties

Compound NameCID 88512913
PubChem CID88512913
Molecular FormulaCH4CaN2O
Molecular Weight100.13 g/mol
Exact Mass99.99
IUPAC Name—
SMILESN#CN.O.[Ca]
InChIInChI=1S/CH2N2.Ca.H2O/c2-1-3;;/h2H2;;1H2
InChIKeyQEDXGWIFTJGWSU-UHFFFAOYSA-N
XLogP-1.78
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.13
LogP ≤ 5-1.78
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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Related Compounds

CID 87440008
CID 87440008
strontium cyanamide
CID 22399917
cyanamide;titanium
CID 172844967
cyanamide;phosphane
CID 87330007
disodium;cyanamide
CID 3015093
lithium cyanamide
CID 21431940
magnesium;cyanamide;hydride
CID 173213392
potassium;cyanamide;hydron
CID 173042176
calcium;cyanamide;hydride
CID 175350827
NCN radical
CID 5384683
cyanamide;nitrous acid
CID 174714431
cyanamide;piperazine
CID 87191192

Frequently Asked Questions

What is the IUPAC name of CID 88512913?
The IUPAC name of CID 88512913 (CID 88512913) is not available.
What is the SMILES notation for CID 88512913?
The canonical SMILES for CID 88512913 is N#CN.O.[Ca].
What is the InChIKey of CID 88512913?
The InChIKey is QEDXGWIFTJGWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2N2.Ca.H2O/c2-1-3;;/h2H2;;1H2.
What are the key properties of CID 88512913?
CID 88512913 has a molecular weight of 100.13 g/mol, XLogP of -1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88512913 is sourced from PubChem (CID 88512913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).