6-bromo-3-isocyano-1H-indole

C9H5BrN2 — CID 59831783

IUPAC6-bromo-3-isocyano-1H-indole
SMILES[C-]#[N+]c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C9H5BrN2/c1-11-9-5-12-8-4-6(10)2-3-7(8)9/h2-5,12H
InChIKeyZIZDOURSJQOQKA-UHFFFAOYSA-N
MW221.06 g/mol
LogP3.48
Rot. Bonds

About 6-bromo-3-isocyano-1H-indole

6-bromo-3-isocyano-1H-indole (PubChem CID 59831783) has the molecular formula C9H5BrN2 and a molecular weight of 221.06 g/mol. Its IUPAC name is 6-bromo-3-isocyano-1H-indole.

Molecular Properties

Compound Name6-bromo-3-isocyano-1H-indole
PubChem CID59831783
Molecular FormulaC9H5BrN2
Molecular Weight221.06 g/mol
Exact Mass219.96
IUPAC Name6-bromo-3-isocyano-1H-indole
SMILES[C-]#[N+]c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C9H5BrN2/c1-11-9-5-12-8-4-6(10)2-3-7(8)9/h2-5,12H
InChIKeyZIZDOURSJQOQKA-UHFFFAOYSA-N
XLogP3.48
TPSA20.15 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.06
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-isocyano-1H-indol-6-amine
CID 167419875
6-bromo-3-(4-bromophenyl)-1H-indole
CID 118648675
6-bromo-3-[2-(6-bromo-1H-indol-3-yl)propan-2-yl]-1H-indole
CID 155941539
6-bromo-1H-indol-3-ol;phosphoric acid
CID 135389689
N-(6-bromo-1H-indol-3-yl)acetamide
CID 70122849
6-bromo-3-(3-bromoprop-1-enyl)-1H-indole
CID 169476751
2,2-dibromo-1-(6-bromo-1H-indol-3-yl)ethanone
CID 135045023
1-(6-bromo-1H-indol-3-yl)-2-methylpropan-2-ol
CID 84712066
(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
CID 14847255
6-bromo-3-(ethylsulfanylmethyl)-1H-indole
CID 57138871
2-(6-bromo-1H-indol-3-yl)-N-chloroethanamine
CID 88853409
(1S)-1-(6-bromo-1H-indol-3-yl)propan-1-amine
CID 82758929

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-isocyano-1H-indole?
The IUPAC name of 6-bromo-3-isocyano-1H-indole (CID 59831783) is 6-bromo-3-isocyano-1H-indole.
What is the SMILES notation for 6-bromo-3-isocyano-1H-indole?
The canonical SMILES for 6-bromo-3-isocyano-1H-indole is [C-]#[N+]c1c[nH]c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-3-isocyano-1H-indole?
The InChIKey is ZIZDOURSJQOQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2/c1-11-9-5-12-8-4-6(10)2-3-7(8)9/h2-5,12H.
What are the key properties of 6-bromo-3-isocyano-1H-indole?
6-bromo-3-isocyano-1H-indole has a molecular weight of 221.06 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-isocyano-1H-indole is sourced from PubChem (CID 59831783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).