2-bromo-6-isocyano-5-methylimidazo[2,1-a]isoquinoline

C13H8BrN3 — CID 123822449

IUPAC2-bromo-6-isocyano-5-methylimidazo[2,1-a]isoquinoline
SMILES[C-]#[N+]c1c(C)n2cc(Br)nc2c2ccccc12
InChIInChI=1S/C13H8BrN3/c1-8-12(15-2)9-5-3-4-6-10(9)13-16-11(14)7-17(8)13/h3-7H,1H3
InChIKeyJRJWAZHYQRWJIH-UHFFFAOYSA-N
MW286.13 g/mol
LogP4.11
Rot. Bonds

About 2-bromo-6-isocyano-5-methylimidazo[2,1-a]isoquinoline

2-bromo-6-isocyano-5-methylimidazo[2,1-a]isoquinoline (PubChem CID 123822449) has the molecular formula C13H8BrN3 and a molecular weight of 286.13 g/mol. Its IUPAC name is 2-bromo-6-isocyano-5-methylimidazo[2,1-a]isoquinoline.

Molecular Properties

Compound Name2-bromo-6-isocyano-5-methylimidazo[2,1-a]isoquinoline
PubChem CID123822449
Molecular FormulaC13H8BrN3
Molecular Weight286.13 g/mol
Exact Mass284.99
IUPAC Name2-bromo-6-isocyano-5-methylimidazo[2,1-a]isoquinoline
SMILES[C-]#[N+]c1c(C)n2cc(Br)nc2c2ccccc12
InChIInChI=1S/C13H8BrN3/c1-8-12(15-2)9-5-3-4-6-10(9)13-16-11(14)7-17(8)13/h3-7H,1H3
InChIKeyJRJWAZHYQRWJIH-UHFFFAOYSA-N
XLogP4.11
TPSA21.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-trimethylpyrimido[2,1-a]isoindole
CID 23265241
6,8-dibromo-2,3-dimethylimidazo[1,2-a]pyrazine
CID 170993894
N-tert-butyl-6-fluoro-N-(6-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)-3-methylimidazo[2,1-a]isoquinolin-2-amine
CID 71180850
7-methyl-2-[2-(7-methylimidazo[1,2-f]phenanthridin-2-yl)ethyl]imidazo[1,2-f]phenanthridine
CID 58202783
9-fluoro-5-isocyanobenzimidazolo[2,1-a]isoquinoline
CID 58517708
4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole
CID 156655989
bis[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-bromoimidazo[2,1-a]isoquinoline
CID 161159737
4-bromo-1-ethyl-2-phenylimidazole
CID 30032980
2,5-dimethylimidazo[2,1-a]isoquinoline
CID 15103602
6-bromo-2-(2-fluorophenyl)-3,8-dimethylimidazo[1,2-a]pyridine
CID 112680454
3-bromo-2-methylpyrimido[2,1-a]isoquinolin-4-one
CID 12664177
2,5,7-trimethylimidazo[1,2-f]phenanthridine
CID 59358884

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-isocyano-5-methylimidazo[2,1-a]isoquinoline?
The IUPAC name of 2-bromo-6-isocyano-5-methylimidazo[2,1-a]isoquinoline (CID 123822449) is 2-bromo-6-isocyano-5-methylimidazo[2,1-a]isoquinoline.
What is the SMILES notation for 2-bromo-6-isocyano-5-methylimidazo[2,1-a]isoquinoline?
The canonical SMILES for 2-bromo-6-isocyano-5-methylimidazo[2,1-a]isoquinoline is [C-]#[N+]c1c(C)n2cc(Br)nc2c2ccccc12.
What is the InChIKey of 2-bromo-6-isocyano-5-methylimidazo[2,1-a]isoquinoline?
The InChIKey is JRJWAZHYQRWJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3/c1-8-12(15-2)9-5-3-4-6-10(9)13-16-11(14)7-17(8)13/h3-7H,1H3.
What are the key properties of 2-bromo-6-isocyano-5-methylimidazo[2,1-a]isoquinoline?
2-bromo-6-isocyano-5-methylimidazo[2,1-a]isoquinoline has a molecular weight of 286.13 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-isocyano-5-methylimidazo[2,1-a]isoquinoline is sourced from PubChem (CID 123822449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).