2,3-dihydro-1H-benzo[e]indol-3-ium bromide

C12H12BrN — CID 21093269

IUPAC2,3-dihydro-1H-benzo[e]indol-3-ium bromide
SMILES[Br-].c1ccc2c3c(ccc2c1)[NH2+]CC3
InChIInChI=1S/C12H11N.BrH/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;/h1-6,13H,7-8H2;1H
InChIKeyWRQKRFYFDLOTNO-UHFFFAOYSA-N
MW250.14 g/mol
LogP-1.41
Rot. Bonds

About 2,3-dihydro-1H-benzo[e]indol-3-ium bromide

2,3-dihydro-1H-benzo[e]indol-3-ium bromide (PubChem CID 21093269) has the molecular formula C12H12BrN and a molecular weight of 250.14 g/mol. Its IUPAC name is 2,3-dihydro-1H-benzo[e]indol-3-ium bromide.

Molecular Properties

Compound Name2,3-dihydro-1H-benzo[e]indol-3-ium bromide
PubChem CID21093269
Molecular FormulaC12H12BrN
Molecular Weight250.14 g/mol
Exact Mass249.02
IUPAC Name2,3-dihydro-1H-benzo[e]indol-3-ium bromide
SMILES[Br-].c1ccc2c3c(ccc2c1)[NH2+]CC3
InChIInChI=1S/C12H11N.BrH/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;/h1-6,13H,7-8H2;1H
InChIKeyWRQKRFYFDLOTNO-UHFFFAOYSA-N
XLogP-1.41
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 2801713
bis(2,3-dihydro-1H-indol-1-ium) dichloride
CID 134692240
3H-benzo[e]indol-3-ium iodide
CID 22715271
ethane;methane;phenanthrene
CID 144938954
phenanthrene;phosphinous acid
CID 174826862
ethane;methane;phenanthrene
CID 144939263
chrysene;iron
CID 157379031

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-benzo[e]indol-3-ium bromide?
The IUPAC name of 2,3-dihydro-1H-benzo[e]indol-3-ium bromide (CID 21093269) is 2,3-dihydro-1H-benzo[e]indol-3-ium bromide.
What is the SMILES notation for 2,3-dihydro-1H-benzo[e]indol-3-ium bromide?
The canonical SMILES for 2,3-dihydro-1H-benzo[e]indol-3-ium bromide is [Br-].c1ccc2c3c(ccc2c1)[NH2+]CC3.
What is the InChIKey of 2,3-dihydro-1H-benzo[e]indol-3-ium bromide?
The InChIKey is WRQKRFYFDLOTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.BrH/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;/h1-6,13H,7-8H2;1H.
What are the key properties of 2,3-dihydro-1H-benzo[e]indol-3-ium bromide?
2,3-dihydro-1H-benzo[e]indol-3-ium bromide has a molecular weight of 250.14 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 2,3-dihydro-1H-benzo[e]indol-3-ium bromide is sourced from PubChem (CID 21093269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).