chempirical

3-Bromoisoquinoline

C9H6BrNCAS 34784-02-6208.06 g/mol

Open in Covalent MOL file
NBr
Aryl halide

Properties

Molecular formula
C9H6BrN
Molar mass
208.06 g/mol
Exact mass
206.9684 Da
logP
3.00Crippen estimate
Polar surface area
12.9 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
34784-02-6
SMILES
C1=CC=C2C=NC(=CC2=C1)Br
InChIKey
ZWJYXJDEDLXUHU-UHFFFAOYSA-N
InChI
InChI=1S/C9H6BrN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 3-Bromoisoquinoline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Chloroisoquinoline19493-45-952 % similar 3-Methylisoquinoline1125-80-050 % similar Isoquinolin-3-amine25475-67-650 % similar 3(2H)-Isoquinolinone7651-81-250 % similar 5-Bromo-1H-pyrrolo[2,3-c]pyridine1215387-58-848 % similar 3-Isoquinolinecarbonitrile26947-41-147 % similar 6-Bromo-1H-pyrazolo[4,3-c]pyridine1206973-12-745 % similar 5-Bromo-1H-pyrazolo[3,4-c]pyridine929617-35-645 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Bromoisoquinoline1532-71-4 4-Bromoisoquinoline1532-97-4 8-Bromoquinoline16567-18-3 2-Bromoquinoline2005-43-8 5-Bromoisoquinoline34784-04-8 6-Bromoisoquinoline34784-05-9 4-Bromoquinoline3964-04-3 5-Bromoquinoline4964-71-0

Elsewhere

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