4H-benzo[f]isoindol-2-ium-4-ylmethanol bromide

C13H12BrNO — CID 138376874

IUPAC4H-benzo[f]isoindol-2-ium-4-ylmethanol bromide
SMILESOCC1C2=C[NH+]=CC2=Cc2ccccc21.[Br-]
InChIInChI=1S/C13H11NO.BrH/c15-8-13-11-4-2-1-3-9(11)5-10-6-14-7-12(10)13;/h1-7,13,15H,8H2;1H
InChIKeyGJKSWLYGNCWICK-UHFFFAOYSA-N
MW278.15 g/mol
LogP-2.79
Rot. Bonds1

About 4H-benzo[f]isoindol-2-ium-4-ylmethanol bromide

4H-benzo[f]isoindol-2-ium-4-ylmethanol bromide (PubChem CID 138376874) has the molecular formula C13H12BrNO and a molecular weight of 278.15 g/mol. Its IUPAC name is 4H-benzo[f]isoindol-2-ium-4-ylmethanol bromide.

Molecular Properties

Compound Name4H-benzo[f]isoindol-2-ium-4-ylmethanol bromide
PubChem CID138376874
Molecular FormulaC13H12BrNO
Molecular Weight278.15 g/mol
Exact Mass277.01
IUPAC Name4H-benzo[f]isoindol-2-ium-4-ylmethanol bromide
SMILESOCC1C2=C[NH+]=CC2=Cc2ccccc21.[Br-]
InChIInChI=1S/C13H11NO.BrH/c15-8-13-11-4-2-1-3-9(11)5-10-6-14-7-12(10)13;/h1-7,13,15H,8H2;1H
InChIKeyGJKSWLYGNCWICK-UHFFFAOYSA-N
XLogP-2.79
TPSA34.20 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 5-2.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4H-benzo[f]isoindol-2-ium-4-ylmethanol bromide?
The IUPAC name of 4H-benzo[f]isoindol-2-ium-4-ylmethanol bromide (CID 138376874) is 4H-benzo[f]isoindol-2-ium-4-ylmethanol bromide.
What is the SMILES notation for 4H-benzo[f]isoindol-2-ium-4-ylmethanol bromide?
The canonical SMILES for 4H-benzo[f]isoindol-2-ium-4-ylmethanol bromide is OCC1C2=C[NH+]=CC2=Cc2ccccc21.[Br-].
What is the InChIKey of 4H-benzo[f]isoindol-2-ium-4-ylmethanol bromide?
The InChIKey is GJKSWLYGNCWICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO.BrH/c15-8-13-11-4-2-1-3-9(11)5-10-6-14-7-12(10)13;/h1-7,13,15H,8H2;1H.
What are the key properties of 4H-benzo[f]isoindol-2-ium-4-ylmethanol bromide?
4H-benzo[f]isoindol-2-ium-4-ylmethanol bromide has a molecular weight of 278.15 g/mol, XLogP of -2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-benzo[f]isoindol-2-ium-4-ylmethanol bromide is sourced from PubChem (CID 138376874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).