2-propan-2-yl-3aH-isoindol-2-ium

C11H14N+ — CID 155615523

IUPAC2-propan-2-yl-3aH-isoindol-2-ium
SMILESCC(C)[N+]1=CC2C=CC=CC2=C1
InChIInChI=1S/C11H14N/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h3-10H,1-2H3/q+1
InChIKeyLNZPNROZZNAMIB-UHFFFAOYSA-N
MW160.24 g/mol
LogP2.12
Rot. Bonds1

About 2-propan-2-yl-3aH-isoindol-2-ium

2-propan-2-yl-3aH-isoindol-2-ium (PubChem CID 155615523) has the molecular formula C11H14N+ and a molecular weight of 160.24 g/mol. Its IUPAC name is 2-propan-2-yl-3aH-isoindol-2-ium.

Molecular Properties

Compound Name2-propan-2-yl-3aH-isoindol-2-ium
PubChem CID155615523
Molecular FormulaC11H14N+
Molecular Weight160.24 g/mol
Exact Mass160.11
IUPAC Name2-propan-2-yl-3aH-isoindol-2-ium
SMILESCC(C)[N+]1=CC2C=CC=CC2=C1
InChIInChI=1S/C11H14N/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h3-10H,1-2H3/q+1
InChIKeyLNZPNROZZNAMIB-UHFFFAOYSA-N
XLogP2.12
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3aH-isoindol-2-ium?
The IUPAC name of 2-propan-2-yl-3aH-isoindol-2-ium (CID 155615523) is 2-propan-2-yl-3aH-isoindol-2-ium.
What is the SMILES notation for 2-propan-2-yl-3aH-isoindol-2-ium?
The canonical SMILES for 2-propan-2-yl-3aH-isoindol-2-ium is CC(C)[N+]1=CC2C=CC=CC2=C1.
What is the InChIKey of 2-propan-2-yl-3aH-isoindol-2-ium?
The InChIKey is LNZPNROZZNAMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h3-10H,1-2H3/q+1.
What are the key properties of 2-propan-2-yl-3aH-isoindol-2-ium?
2-propan-2-yl-3aH-isoindol-2-ium has a molecular weight of 160.24 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3aH-isoindol-2-ium is sourced from PubChem (CID 155615523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).