calcium nitrobenzene

C6H5CaNO2+2 — CID 67916702

IUPACcalcium nitrobenzene
SMILESO=[N+]([O-])c1ccccc1.[Ca+2]
InChIInChI=1S/C6H5NO2.Ca/c8-7(9)6-4-2-1-3-5-6;/h1-5H;/q;+2
InChIKeyUDKMWCGXFKKFJB-UHFFFAOYSA-N
MW163.19 g/mol
LogP1.21
Rot. Bonds1

About calcium nitrobenzene

calcium nitrobenzene (PubChem CID 67916702) has the molecular formula C6H5CaNO2+2 and a molecular weight of 163.19 g/mol. Its IUPAC name is calcium nitrobenzene.

Molecular Properties

Compound Namecalcium nitrobenzene
PubChem CID67916702
Molecular FormulaC6H5CaNO2+2
Molecular Weight163.19 g/mol
Exact Mass162.99
IUPAC Namecalcium nitrobenzene
SMILESO=[N+]([O-])c1ccccc1.[Ca+2]
InChIInChI=1S/C6H5NO2.Ca/c8-7(9)6-4-2-1-3-5-6;/h1-5H;/q;+2
InChIKeyUDKMWCGXFKKFJB-UHFFFAOYSA-N
XLogP1.21
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.19
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

azane;nitrobenzene
CID 23197461
arsane;nitrobenzene
CID 174282180
benzene;iron;nitrobenzene
CID 174446919
azanium nitrobenzene
CID 22989049
magnesium;hydride;nitrobenzene
CID 173371093
iron(3+);nitrobenzene;trichloride
CID 70503336
iron;methane;nitrobenzene
CID 175081715
nitrobenzene;sulfanol
CID 174553859
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
carbon dioxide;nitrobenzene
CID 163592574
carbonic acid;methane;nitrobenzene
CID 173344007

Frequently Asked Questions

What is the IUPAC name of calcium nitrobenzene?
The IUPAC name of calcium nitrobenzene (CID 67916702) is calcium nitrobenzene.
What is the SMILES notation for calcium nitrobenzene?
The canonical SMILES for calcium nitrobenzene is O=[N+]([O-])c1ccccc1.[Ca+2].
What is the InChIKey of calcium nitrobenzene?
The InChIKey is UDKMWCGXFKKFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.Ca/c8-7(9)6-4-2-1-3-5-6;/h1-5H;/q;+2.
What are the key properties of calcium nitrobenzene?
calcium nitrobenzene has a molecular weight of 163.19 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium nitrobenzene is sourced from PubChem (CID 67916702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).