1,4-dibromo-6-butan-2-ylisoquinoline

C13H13Br2N — CID 153456885

IUPAC1,4-dibromo-6-butan-2-ylisoquinoline
SMILESCCC(C)c1ccc2c(Br)ncc(Br)c2c1
InChIInChI=1S/C13H13Br2N/c1-3-8(2)9-4-5-10-11(6-9)12(14)7-16-13(10)15/h4-8H,3H2,1-2H3
InChIKeyXFOBAHSDNMWLJA-UHFFFAOYSA-N
MW343.06 g/mol
LogP5.27
Rot. Bonds2

About 1,4-dibromo-6-butan-2-ylisoquinoline

1,4-dibromo-6-butan-2-ylisoquinoline (PubChem CID 153456885) has the molecular formula C13H13Br2N and a molecular weight of 343.06 g/mol. Its IUPAC name is 1,4-dibromo-6-butan-2-ylisoquinoline.

Molecular Properties

Compound Name1,4-dibromo-6-butan-2-ylisoquinoline
PubChem CID153456885
Molecular FormulaC13H13Br2N
Molecular Weight343.06 g/mol
Exact Mass340.94
IUPAC Name1,4-dibromo-6-butan-2-ylisoquinoline
SMILESCCC(C)c1ccc2c(Br)ncc(Br)c2c1
InChIInChI=1S/C13H13Br2N/c1-3-8(2)9-4-5-10-11(6-9)12(14)7-16-13(10)15/h4-8H,3H2,1-2H3
InChIKeyXFOBAHSDNMWLJA-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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Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-6-butan-2-ylisoquinoline?
The IUPAC name of 1,4-dibromo-6-butan-2-ylisoquinoline (CID 153456885) is 1,4-dibromo-6-butan-2-ylisoquinoline.
What is the SMILES notation for 1,4-dibromo-6-butan-2-ylisoquinoline?
The canonical SMILES for 1,4-dibromo-6-butan-2-ylisoquinoline is CCC(C)c1ccc2c(Br)ncc(Br)c2c1.
What is the InChIKey of 1,4-dibromo-6-butan-2-ylisoquinoline?
The InChIKey is XFOBAHSDNMWLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N/c1-3-8(2)9-4-5-10-11(6-9)12(14)7-16-13(10)15/h4-8H,3H2,1-2H3.
What are the key properties of 1,4-dibromo-6-butan-2-ylisoquinoline?
1,4-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 1,4-dibromo-6-butan-2-ylisoquinoline is sourced from PubChem (CID 153456885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).