5-bromo-1,1,3,3-tetramethylisoindol-2-ium 2-oxide

C12H15BrNO+ — CID 155906482

IUPAC5-bromo-1,1,3,3-tetramethylisoindol-2-ium 2-oxide
SMILESCC1(C)c2ccc(Br)cc2C(C)(C)[N+]1=O
InChIInChI=1S/C12H15BrNO/c1-11(2)9-6-5-8(13)7-10(9)12(3,4)14(11)15/h5-7H,1-4H3/q+1
InChIKeyRLCKYGDXRSMSPX-UHFFFAOYSA-N
MW269.16 g/mol
LogP3.71
Rot. Bonds

About 5-bromo-1,1,3,3-tetramethylisoindol-2-ium 2-oxide

5-bromo-1,1,3,3-tetramethylisoindol-2-ium 2-oxide (PubChem CID 155906482) has the molecular formula C12H15BrNO+ and a molecular weight of 269.16 g/mol. Its IUPAC name is 5-bromo-1,1,3,3-tetramethylisoindol-2-ium 2-oxide.

Molecular Properties

Compound Name5-bromo-1,1,3,3-tetramethylisoindol-2-ium 2-oxide
PubChem CID155906482
Molecular FormulaC12H15BrNO+
Molecular Weight269.16 g/mol
Exact Mass268.03
IUPAC Name5-bromo-1,1,3,3-tetramethylisoindol-2-ium 2-oxide
SMILESCC1(C)c2ccc(Br)cc2C(C)(C)[N+]1=O
InChIInChI=1S/C12H15BrNO/c1-11(2)9-6-5-8(13)7-10(9)12(3,4)14(11)15/h5-7H,1-4H3/q+1
InChIKeyRLCKYGDXRSMSPX-UHFFFAOYSA-N
XLogP3.71
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.16
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-bromo-1,1,3,3-tetramethylisoindol-2-ium 2-oxide?
The IUPAC name of 5-bromo-1,1,3,3-tetramethylisoindol-2-ium 2-oxide (CID 155906482) is 5-bromo-1,1,3,3-tetramethylisoindol-2-ium 2-oxide.
What is the SMILES notation for 5-bromo-1,1,3,3-tetramethylisoindol-2-ium 2-oxide?
The canonical SMILES for 5-bromo-1,1,3,3-tetramethylisoindol-2-ium 2-oxide is CC1(C)c2ccc(Br)cc2C(C)(C)[N+]1=O.
What is the InChIKey of 5-bromo-1,1,3,3-tetramethylisoindol-2-ium 2-oxide?
The InChIKey is RLCKYGDXRSMSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrNO/c1-11(2)9-6-5-8(13)7-10(9)12(3,4)14(11)15/h5-7H,1-4H3/q+1.
What are the key properties of 5-bromo-1,1,3,3-tetramethylisoindol-2-ium 2-oxide?
5-bromo-1,1,3,3-tetramethylisoindol-2-ium 2-oxide has a molecular weight of 269.16 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,1,3,3-tetramethylisoindol-2-ium 2-oxide is sourced from PubChem (CID 155906482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).