7-propan-2-ylspiro[4H-isochromene-3,4'-piperidin-1-ium]-1-one chloride

C16H22ClNO2 — CID 137374615

IUPAC7-propan-2-ylspiro[4H-isochromene-3,4'-piperidin-1-ium]-1-one chloride
SMILESCC(C)c1ccc2c(c1)C(=O)OC1(CC[NH2+]CC1)C2.[Cl-]
InChIInChI=1S/C16H21NO2.ClH/c1-11(2)12-3-4-13-10-16(5-7-17-8-6-16)19-15(18)14(13)9-12;/h3-4,9,11,17H,5-8,10H2,1-2H3;1H
InChIKeyIOPIXTHCXOXLJB-UHFFFAOYSA-N
MW295.81 g/mol
LogP-1.38
Rot. Bonds1

About 7-propan-2-ylspiro[4H-isochromene-3,4'-piperidin-1-ium]-1-one chloride

7-propan-2-ylspiro[4H-isochromene-3,4'-piperidin-1-ium]-1-one chloride (PubChem CID 137374615) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 7-propan-2-ylspiro[4H-isochromene-3,4'-piperidin-1-ium]-1-one chloride.

Molecular Properties

Compound Name7-propan-2-ylspiro[4H-isochromene-3,4'-piperidin-1-ium]-1-one chloride
PubChem CID137374615
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name7-propan-2-ylspiro[4H-isochromene-3,4'-piperidin-1-ium]-1-one chloride
SMILESCC(C)c1ccc2c(c1)C(=O)OC1(CC[NH2+]CC1)C2.[Cl-]
InChIInChI=1S/C16H21NO2.ClH/c1-11(2)12-3-4-13-10-16(5-7-17-8-6-16)19-15(18)14(13)9-12;/h3-4,9,11,17H,5-8,10H2,1-2H3;1H
InChIKeyIOPIXTHCXOXLJB-UHFFFAOYSA-N
XLogP-1.38
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-ylspiro[4H-isochromene-3,4'-piperidin-1-ium]-1-one chloride?
The IUPAC name of 7-propan-2-ylspiro[4H-isochromene-3,4'-piperidin-1-ium]-1-one chloride (CID 137374615) is 7-propan-2-ylspiro[4H-isochromene-3,4'-piperidin-1-ium]-1-one chloride.
What is the SMILES notation for 7-propan-2-ylspiro[4H-isochromene-3,4'-piperidin-1-ium]-1-one chloride?
The canonical SMILES for 7-propan-2-ylspiro[4H-isochromene-3,4'-piperidin-1-ium]-1-one chloride is CC(C)c1ccc2c(c1)C(=O)OC1(CC[NH2+]CC1)C2.[Cl-].
What is the InChIKey of 7-propan-2-ylspiro[4H-isochromene-3,4'-piperidin-1-ium]-1-one chloride?
The InChIKey is IOPIXTHCXOXLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2.ClH/c1-11(2)12-3-4-13-10-16(5-7-17-8-6-16)19-15(18)14(13)9-12;/h3-4,9,11,17H,5-8,10H2,1-2H3;1H.
What are the key properties of 7-propan-2-ylspiro[4H-isochromene-3,4'-piperidin-1-ium]-1-one chloride?
7-propan-2-ylspiro[4H-isochromene-3,4'-piperidin-1-ium]-1-one chloride has a molecular weight of 295.81 g/mol, XLogP of -1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-ylspiro[4H-isochromene-3,4'-piperidin-1-ium]-1-one chloride is sourced from PubChem (CID 137374615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).