5-bromoisoquinoline

C9H6BrN — CID 736487

IUPAC5-bromoisoquinoline
SMILESBrc1cccc2cnccc12
InChIInChI=1S/C9H6BrN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H
InChIKeyCYJZJGYYTFQQBY-UHFFFAOYSA-N
MW208.06 g/mol
LogP3.00
Rot. Bonds

About 5-bromoisoquinoline

5-bromoisoquinoline (PubChem CID 736487) has the molecular formula C9H6BrN and a molecular weight of 208.06 g/mol. Its IUPAC name is 5-bromoisoquinoline.

Molecular Properties

Compound Name5-bromoisoquinoline
PubChem CID736487
Molecular FormulaC9H6BrN
Molecular Weight208.06 g/mol
Exact Mass206.97
IUPAC Name5-bromoisoquinoline
SMILESBrc1cccc2cnccc12
InChIInChI=1S/C9H6BrN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H
InChIKeyCYJZJGYYTFQQBY-UHFFFAOYSA-N
XLogP3.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.06
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Isoquinoline
CID 8405
Lauryl Isoquinolinium Bromide
CID 7132
3-Methylisoquinoline
CID 14306
7-Bromoquinoline
CID 521259
N-Methylisoquinolinium iodide
CID 19850
isoquinolin-N-oxide
CID 290378
3-Bromoquinoline
CID 21413
6-Bromoquinoline
CID 79243
1-Methylisoquinoline
CID 15592
5-Bromoquinoline
CID 817321
4-Bromoisoquinoline
CID 73743
Lauryl isoquinolinium
CID 7133

Frequently Asked Questions

What is the IUPAC name of 5-bromoisoquinoline?
The IUPAC name of 5-bromoisoquinoline (CID 736487) is 5-bromoisoquinoline.
What is the SMILES notation for 5-bromoisoquinoline?
The canonical SMILES for 5-bromoisoquinoline is Brc1cccc2cnccc12.
What is the InChIKey of 5-bromoisoquinoline?
The InChIKey is CYJZJGYYTFQQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H.
What are the key properties of 5-bromoisoquinoline?
5-bromoisoquinoline has a molecular weight of 208.06 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromoisoquinoline is sourced from PubChem (CID 736487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).