calcium;1,2-dichlorobenzene;diformate

C8H6CaCl2O4 — CID 174875023

IUPACcalcium;1,2-dichlorobenzene;diformate
SMILESClc1ccccc1Cl.O=C[O-].O=C[O-].[Ca+2]
InChIInChI=1S/C6H4Cl2.2CH2O2.Ca/c7-5-3-1-2-4-6(5)8;2*2-1-3;/h1-4H;2*1H,(H,2,3);/q;;;+2/p-2
InChIKeyNWOZRKIWGFYORR-UHFFFAOYSA-L
MW277.12 g/mol
LogP-0.66
Rot. Bonds

About calcium;1,2-dichlorobenzene;diformate

calcium;1,2-dichlorobenzene;diformate (PubChem CID 174875023) has the molecular formula C8H6CaCl2O4 and a molecular weight of 277.12 g/mol. Its IUPAC name is calcium;1,2-dichlorobenzene;diformate.

Molecular Properties

Compound Namecalcium;1,2-dichlorobenzene;diformate
PubChem CID174875023
Molecular FormulaC8H6CaCl2O4
Molecular Weight277.12 g/mol
Exact Mass275.93
IUPAC Namecalcium;1,2-dichlorobenzene;diformate
SMILESClc1ccccc1Cl.O=C[O-].O=C[O-].[Ca+2]
InChIInChI=1S/C6H4Cl2.2CH2O2.Ca/c7-5-3-1-2-4-6(5)8;2*2-1-3;/h1-4H;2*1H,(H,2,3);/q;;;+2/p-2
InChIKeyNWOZRKIWGFYORR-UHFFFAOYSA-L
XLogP-0.66
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

azane;1,2-dichlorobenzene
CID 70584322
1,2-dichlorobenzene;methyl formate
CID 162103259
1,2-dichlorobenzene;hydrate;hydrochloride
CID 141479272
1,2-dichlorobenzene;nitromethane
CID 174874189
1,2-dichlorobenzene;dichlorozinc
CID 175431484
1,2-dichlorobenzene;naphthalene
CID 162050769
2,7-dichlorocyclohepta-2,4,6-trien-1-one
CID 101073282
carbon monoxide;chromium;1,2-dichlorobenzene
CID 10924039
chlorobenzene;1,2-dichlorobenzene
CID 22250607
1,2-dichlorobenzene;prop-2-enyl formate
CID 174878144
diphenyllead(2+) diformate
CID 159711427
2,6-dichlorobenzaldehyde;ethane
CID 90823593

Frequently Asked Questions

What is the IUPAC name of calcium;1,2-dichlorobenzene;diformate?
The IUPAC name of calcium;1,2-dichlorobenzene;diformate (CID 174875023) is calcium;1,2-dichlorobenzene;diformate.
What is the SMILES notation for calcium;1,2-dichlorobenzene;diformate?
The canonical SMILES for calcium;1,2-dichlorobenzene;diformate is Clc1ccccc1Cl.O=C[O-].O=C[O-].[Ca+2].
What is the InChIKey of calcium;1,2-dichlorobenzene;diformate?
The InChIKey is NWOZRKIWGFYORR-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H4Cl2.2CH2O2.Ca/c7-5-3-1-2-4-6(5)8;2*2-1-3;/h1-4H;2*1H,(H,2,3);/q;;;+2/p-2.
What are the key properties of calcium;1,2-dichlorobenzene;diformate?
calcium;1,2-dichlorobenzene;diformate has a molecular weight of 277.12 g/mol, XLogP of -0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;1,2-dichlorobenzene;diformate is sourced from PubChem (CID 174875023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).