calcium;1,2-dihydroquinoline;carbonate

C10H9CaNO3 — CID 175318254

IUPACcalcium;1,2-dihydroquinoline;carbonate
SMILESC1=Cc2ccccc2NC1.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C9H9N.CH2O3.Ca/c1-2-6-9-8(4-1)5-3-7-10-9;2-1(3)4;/h1-6,10H,7H2;(H2,2,3,4);/q;;+2/p-2
InChIKeyZPYWDBMZQANXRB-UHFFFAOYSA-L
MW231.26 g/mol
LogP-0.70
Rot. Bonds

About calcium;1,2-dihydroquinoline;carbonate

calcium;1,2-dihydroquinoline;carbonate (PubChem CID 175318254) has the molecular formula C10H9CaNO3 and a molecular weight of 231.26 g/mol. Its IUPAC name is calcium;1,2-dihydroquinoline;carbonate.

Molecular Properties

Compound Namecalcium;1,2-dihydroquinoline;carbonate
PubChem CID175318254
Molecular FormulaC10H9CaNO3
Molecular Weight231.26 g/mol
Exact Mass231.02
IUPAC Namecalcium;1,2-dihydroquinoline;carbonate
SMILESC1=Cc2ccccc2NC1.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C9H9N.CH2O3.Ca/c1-2-6-9-8(4-1)5-3-7-10-9;2-1(3)4;/h1-6,10H,7H2;(H2,2,3,4);/q;;+2/p-2
InChIKeyZPYWDBMZQANXRB-UHFFFAOYSA-L
XLogP-0.70
TPSA75.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of calcium;1,2-dihydroquinoline;carbonate?
The IUPAC name of calcium;1,2-dihydroquinoline;carbonate (CID 175318254) is calcium;1,2-dihydroquinoline;carbonate.
What is the SMILES notation for calcium;1,2-dihydroquinoline;carbonate?
The canonical SMILES for calcium;1,2-dihydroquinoline;carbonate is C1=Cc2ccccc2NC1.O=C([O-])[O-].[Ca+2].
What is the InChIKey of calcium;1,2-dihydroquinoline;carbonate?
The InChIKey is ZPYWDBMZQANXRB-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H9N.CH2O3.Ca/c1-2-6-9-8(4-1)5-3-7-10-9;2-1(3)4;/h1-6,10H,7H2;(H2,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;1,2-dihydroquinoline;carbonate?
calcium;1,2-dihydroquinoline;carbonate has a molecular weight of 231.26 g/mol, XLogP of -0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;1,2-dihydroquinoline;carbonate is sourced from PubChem (CID 175318254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).