2-propan-2-ylidene-1,3-dihydroisoindol-2-ium

C11H14N+ — CID 168987701

IUPAC2-propan-2-ylidene-1,3-dihydroisoindol-2-ium
SMILESCC(C)=[N+]1Cc2ccccc2C1
InChIInChI=1S/C11H14N/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h3-6H,7-8H2,1-2H3/q+1
InChIKeyXNISMIYSXDTISD-UHFFFAOYSA-N
MW160.24 g/mol
LogP2.19
Rot. Bonds

About 2-propan-2-ylidene-1,3-dihydroisoindol-2-ium

2-propan-2-ylidene-1,3-dihydroisoindol-2-ium (PubChem CID 168987701) has the molecular formula C11H14N+ and a molecular weight of 160.24 g/mol. Its IUPAC name is 2-propan-2-ylidene-1,3-dihydroisoindol-2-ium.

Molecular Properties

Compound Name2-propan-2-ylidene-1,3-dihydroisoindol-2-ium
PubChem CID168987701
Molecular FormulaC11H14N+
Molecular Weight160.24 g/mol
Exact Mass160.11
IUPAC Name2-propan-2-ylidene-1,3-dihydroisoindol-2-ium
SMILESCC(C)=[N+]1Cc2ccccc2C1
InChIInChI=1S/C11H14N/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h3-6H,7-8H2,1-2H3/q+1
InChIKeyXNISMIYSXDTISD-UHFFFAOYSA-N
XLogP2.19
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 52.19
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-ylidene-1,3-dihydroisoindol-2-ium?
The IUPAC name of 2-propan-2-ylidene-1,3-dihydroisoindol-2-ium (CID 168987701) is 2-propan-2-ylidene-1,3-dihydroisoindol-2-ium.
What is the SMILES notation for 2-propan-2-ylidene-1,3-dihydroisoindol-2-ium?
The canonical SMILES for 2-propan-2-ylidene-1,3-dihydroisoindol-2-ium is CC(C)=[N+]1Cc2ccccc2C1.
What is the InChIKey of 2-propan-2-ylidene-1,3-dihydroisoindol-2-ium?
The InChIKey is XNISMIYSXDTISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h3-6H,7-8H2,1-2H3/q+1.
What are the key properties of 2-propan-2-ylidene-1,3-dihydroisoindol-2-ium?
2-propan-2-ylidene-1,3-dihydroisoindol-2-ium has a molecular weight of 160.24 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylidene-1,3-dihydroisoindol-2-ium is sourced from PubChem (CID 168987701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).