1,5-dibromo-6-butan-2-ylisoquinoline

C13H13Br2N — CID 147059986

IUPAC1,5-dibromo-6-butan-2-ylisoquinoline
SMILESCCC(C)c1ccc2c(Br)nccc2c1Br
InChIInChI=1S/C13H13Br2N/c1-3-8(2)9-4-5-11-10(12(9)14)6-7-16-13(11)15/h4-8H,3H2,1-2H3
InChIKeyBCZGVAJFHULBJN-UHFFFAOYSA-N
MW343.06 g/mol
LogP5.27
Rot. Bonds2

About 1,5-dibromo-6-butan-2-ylisoquinoline

1,5-dibromo-6-butan-2-ylisoquinoline (PubChem CID 147059986) has the molecular formula C13H13Br2N and a molecular weight of 343.06 g/mol. Its IUPAC name is 1,5-dibromo-6-butan-2-ylisoquinoline.

Molecular Properties

Compound Name1,5-dibromo-6-butan-2-ylisoquinoline
PubChem CID147059986
Molecular FormulaC13H13Br2N
Molecular Weight343.06 g/mol
Exact Mass340.94
IUPAC Name1,5-dibromo-6-butan-2-ylisoquinoline
SMILESCCC(C)c1ccc2c(Br)nccc2c1Br
InChIInChI=1S/C13H13Br2N/c1-3-8(2)9-4-5-11-10(12(9)14)6-7-16-13(11)15/h4-8H,3H2,1-2H3
InChIKeyBCZGVAJFHULBJN-UHFFFAOYSA-N
XLogP5.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.06
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4,7-di(butan-2-yl)-1,10-phenanthroline;ruthenium
CID 58161913
5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline
CID 153456900
1,4-dibromo-6-butan-2-ylisoquinoline
CID 153456885
4-butan-2-ylpyridine-2,3-diamine
CID 175182735
1-bromo-5,8-dimethylisoquinoline
CID 82276385
1-bromo-6-propylisoquinoline
CID 82276403
2-bromo-6-butan-2-ylpyridin-3-ol
CID 137386140
3-butan-2-ylperylene
CID 22974645
2-bromo-5-butan-2-ylpyrazine
CID 91862993
7-butan-2-yl-1H-imidazo[4,5-b]pyridine;molecular hydrogen
CID 144881517
5-butan-2-yl-8-propan-2-ylquinazoline
CID 138572874
4-bromo-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine
CID 146288288

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-6-butan-2-ylisoquinoline?
The IUPAC name of 1,5-dibromo-6-butan-2-ylisoquinoline (CID 147059986) is 1,5-dibromo-6-butan-2-ylisoquinoline.
What is the SMILES notation for 1,5-dibromo-6-butan-2-ylisoquinoline?
The canonical SMILES for 1,5-dibromo-6-butan-2-ylisoquinoline is CCC(C)c1ccc2c(Br)nccc2c1Br.
What is the InChIKey of 1,5-dibromo-6-butan-2-ylisoquinoline?
The InChIKey is BCZGVAJFHULBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N/c1-3-8(2)9-4-5-11-10(12(9)14)6-7-16-13(11)15/h4-8H,3H2,1-2H3.
What are the key properties of 1,5-dibromo-6-butan-2-ylisoquinoline?
1,5-dibromo-6-butan-2-ylisoquinoline has a molecular weight of 343.06 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-6-butan-2-ylisoquinoline is sourced from PubChem (CID 147059986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).