calcium methyl nitrate

CH3CaNO3+2 — CID 87508998

IUPACcalcium methyl nitrate
SMILESCO[N+](=O)[O-].[Ca+2]
InChIInChI=1S/CH3NO3.Ca/c1-5-2(3)4;/h1H3;/q;+2
InChIKeyDUUQCERVIDZGTC-UHFFFAOYSA-N
MW117.12 g/mol
LogP-0.56
Rot. Bonds1

About calcium methyl nitrate

calcium methyl nitrate (PubChem CID 87508998) has the molecular formula CH3CaNO3+2 and a molecular weight of 117.12 g/mol. Its IUPAC name is calcium methyl nitrate.

Molecular Properties

Compound Namecalcium methyl nitrate
PubChem CID87508998
Molecular FormulaCH3CaNO3+2
Molecular Weight117.12 g/mol
Exact Mass116.97
IUPAC Namecalcium methyl nitrate
SMILESCO[N+](=O)[O-].[Ca+2]
InChIInChI=1S/CH3NO3.Ca/c1-5-2(3)4;/h1H3;/q;+2
InChIKeyDUUQCERVIDZGTC-UHFFFAOYSA-N
XLogP-0.56
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.12
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl nitrate
CID 11724
methoxymethyl nitrate;methyl nitrate;hydroiodide
CID 161097007
methoxy-(2-nitrooxyethoxy)-oxoazanium
CID 90990093
calcium;acetate;nitrate
CID 175242971
tricalcium;hydride;nitric acid
CID 173351072
nitric acid;ruthenium;dinitrate
CID 173436166
cobalt(2+);methanol;dinitrate
CID 159896779
europium(3+);methanol;trinitrate
CID 174901506
CID 171777366
CID 171777366
4,4-dimethoxy-1-nitrobutan-1-ol
CID 18541811
calcium;nitrate;hexahydrate
CID 22138076
dicalcium;tetranitrate;tetrahydrate
CID 157337195

Frequently Asked Questions

What is the IUPAC name of calcium methyl nitrate?
The IUPAC name of calcium methyl nitrate (CID 87508998) is calcium methyl nitrate.
What is the SMILES notation for calcium methyl nitrate?
The canonical SMILES for calcium methyl nitrate is CO[N+](=O)[O-].[Ca+2].
What is the InChIKey of calcium methyl nitrate?
The InChIKey is DUUQCERVIDZGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3NO3.Ca/c1-5-2(3)4;/h1H3;/q;+2.
What are the key properties of calcium methyl nitrate?
calcium methyl nitrate has a molecular weight of 117.12 g/mol, XLogP of -0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium methyl nitrate is sourced from PubChem (CID 87508998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).