calcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one

C7H8CaO2 — CID 173366616

IUPACcalcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H6O2.Ca.2H/c8-6-4-2-1-3-5-7(6)9;;;/h1-5H,(H,8,9);;;/q;+2;2*-1
InChIKeyAMXZJUVDBVGZNN-UHFFFAOYSA-N
MW164.22 g/mol
LogP0.60
Rot. Bonds

About calcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one

calcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 173366616) has the molecular formula C7H8CaO2 and a molecular weight of 164.22 g/mol. Its IUPAC name is calcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Namecalcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID173366616
Molecular FormulaC7H8CaO2
Molecular Weight164.22 g/mol
Exact Mass164.02
IUPAC Namecalcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H6O2.Ca.2H/c8-6-4-2-1-3-5-7(6)9;;;/h1-5H,(H,8,9);;;/q;+2;2*-1
InChIKeyAMXZJUVDBVGZNN-UHFFFAOYSA-N
XLogP0.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.22
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of calcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one (CID 173366616) is calcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for calcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for calcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one is O=c1cccccc1O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is AMXZJUVDBVGZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.Ca.2H/c8-6-4-2-1-3-5-7(6)9;;;/h1-5H,(H,8,9);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one?
calcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 164.22 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 173366616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).