6-bromo-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide

C12H13Br2N — CID 139210651

IUPAC6-bromo-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide
SMILESBrc1ccc2c(c1)CC1C[NH2+]CC1=C2.[Br-]
InChIInChI=1S/C12H12BrN.BrH/c13-12-2-1-8-3-10-6-14-7-11(10)4-9(8)5-12;/h1-3,5,11,14H,4,6-7H2;1H
InChIKeySUONLKKYYRNSPM-UHFFFAOYSA-N
MW331.05 g/mol
LogP-1.41
Rot. Bonds

About 6-bromo-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide

6-bromo-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide (PubChem CID 139210651) has the molecular formula C12H13Br2N and a molecular weight of 331.05 g/mol. Its IUPAC name is 6-bromo-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide.

Molecular Properties

Compound Name6-bromo-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide
PubChem CID139210651
Molecular FormulaC12H13Br2N
Molecular Weight331.05 g/mol
Exact Mass328.94
IUPAC Name6-bromo-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide
SMILESBrc1ccc2c(c1)CC1C[NH2+]CC1=C2.[Br-]
InChIInChI=1S/C12H12BrN.BrH/c13-12-2-1-8-3-10-6-14-7-11(10)4-9(8)5-12;/h1-3,5,11,14H,4,6-7H2;1H
InChIKeySUONLKKYYRNSPM-UHFFFAOYSA-N
XLogP-1.41
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.05
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide?
The IUPAC name of 6-bromo-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide (CID 139210651) is 6-bromo-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide.
What is the SMILES notation for 6-bromo-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide?
The canonical SMILES for 6-bromo-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide is Brc1ccc2c(c1)CC1C[NH2+]CC1=C2.[Br-].
What is the InChIKey of 6-bromo-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide?
The InChIKey is SUONLKKYYRNSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN.BrH/c13-12-2-1-8-3-10-6-14-7-11(10)4-9(8)5-12;/h1-3,5,11,14H,4,6-7H2;1H.
What are the key properties of 6-bromo-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide?
6-bromo-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide has a molecular weight of 331.05 g/mol, XLogP of -1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide is sourced from PubChem (CID 139210651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).