3,5-dibromoisoquinoline

C9H5Br2N — CID 125180315

IUPAC3,5-dibromoisoquinoline
SMILESBrc1cc2c(Br)cccc2cn1
InChIInChI=1S/C9H5Br2N/c10-8-3-1-2-6-5-12-9(11)4-7(6)8/h1-5H
InChIKeyHJJQZSVYEVBISB-UHFFFAOYSA-N
MW286.95 g/mol
LogP3.76
Rot. Bonds

About 3,5-dibromoisoquinoline

3,5-dibromoisoquinoline (PubChem CID 125180315) has the molecular formula C9H5Br2N and a molecular weight of 286.95 g/mol. Its IUPAC name is 3,5-dibromoisoquinoline.

Molecular Properties

Compound Name3,5-dibromoisoquinoline
PubChem CID125180315
Molecular FormulaC9H5Br2N
Molecular Weight286.95 g/mol
Exact Mass284.88
IUPAC Name3,5-dibromoisoquinoline
SMILESBrc1cc2c(Br)cccc2cn1
InChIInChI=1S/C9H5Br2N/c10-8-3-1-2-6-5-12-9(11)4-7(6)8/h1-5H
InChIKeyHJJQZSVYEVBISB-UHFFFAOYSA-N
XLogP3.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.95
LogP ≤ 53.76
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

Isoquinoline
CID 8405
7-Bromoquinoline
CID 521259
isoquinolin-N-oxide
CID 290378
3-Bromoquinoline
CID 21413
6-Bromoquinoline
CID 79243
N-Methylisoquinolinium iodide
CID 19850
5-Bromoquinoline
CID 817321
4-Bromoisoquinoline
CID 73743
3-{[(1E)-5-bromo-2,3-dihydro-1H-inden-1-ylidene]methyl}pyridine
CID 6539767
(3-Pyridylmethylene)indane 9b
CID 6539768
3-(6-Bromonaphthalen-2-yl)pyridine
CID 11558270
Isoquinoline hydrochloride
CID 88878

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromoisoquinoline?
The IUPAC name of 3,5-dibromoisoquinoline (CID 125180315) is 3,5-dibromoisoquinoline.
What is the SMILES notation for 3,5-dibromoisoquinoline?
The canonical SMILES for 3,5-dibromoisoquinoline is Brc1cc2c(Br)cccc2cn1.
What is the InChIKey of 3,5-dibromoisoquinoline?
The InChIKey is HJJQZSVYEVBISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2N/c10-8-3-1-2-6-5-12-9(11)4-7(6)8/h1-5H.
What are the key properties of 3,5-dibromoisoquinoline?
3,5-dibromoisoquinoline has a molecular weight of 286.95 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromoisoquinoline is sourced from PubChem (CID 125180315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).