3,7-dibromoisoquinoline

C9H5Br2N — CID 121231774

IUPAC3,7-dibromoisoquinoline
SMILESBrc1ccc2cc(Br)ncc2c1
InChIInChI=1S/C9H5Br2N/c10-8-2-1-6-4-9(11)12-5-7(6)3-8/h1-5H
InChIKeySTQJXMJJWWOKJG-UHFFFAOYSA-N
MW286.95 g/mol
LogP3.76
Rot. Bonds

About 3,7-dibromoisoquinoline

3,7-dibromoisoquinoline (PubChem CID 121231774) has the molecular formula C9H5Br2N and a molecular weight of 286.95 g/mol. Its IUPAC name is 3,7-dibromoisoquinoline.

Molecular Properties

Compound Name3,7-dibromoisoquinoline
PubChem CID121231774
Molecular FormulaC9H5Br2N
Molecular Weight286.95 g/mol
Exact Mass284.88
IUPAC Name3,7-dibromoisoquinoline
SMILESBrc1ccc2cc(Br)ncc2c1
InChIInChI=1S/C9H5Br2N/c10-8-2-1-6-4-9(11)12-5-7(6)3-8/h1-5H
InChIKeySTQJXMJJWWOKJG-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

7-bromo-3-methoxyisoquinoline
CID 67491766
2,6-dibromonaphthalene
CID 640591
7-bromo-3-(chloromethyl)isoquinoline;hydrochloride
CID 122129756
azane;6-bromophthalazine
CID 87747021
6-bromo-3-chloroisoquinoline
CID 22607530
6-bromo-3-methoxyisoquinoline
CID 67491807
3,7-dibromoisoquinolin-6-amine
CID 118577185
N-(7-bromoisoquinolin-3-yl)acetamide
CID 143763768
2-bromonaphthalene
CID 50940586
6-bromo-3-(trifluoromethyl)isoquinoline
CID 154827809
7-bromo-3-[(3,5-dimethylphenyl)methyl]isoquinoline
CID 134189433
7-bromo-2-methylquinazoline
CID 22607818

Frequently Asked Questions

What is the IUPAC name of 3,7-dibromoisoquinoline?
The IUPAC name of 3,7-dibromoisoquinoline (CID 121231774) is 3,7-dibromoisoquinoline.
What is the SMILES notation for 3,7-dibromoisoquinoline?
The canonical SMILES for 3,7-dibromoisoquinoline is Brc1ccc2cc(Br)ncc2c1.
What is the InChIKey of 3,7-dibromoisoquinoline?
The InChIKey is STQJXMJJWWOKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2N/c10-8-2-1-6-4-9(11)12-5-7(6)3-8/h1-5H.
What are the key properties of 3,7-dibromoisoquinoline?
3,7-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 3,7-dibromoisoquinoline is sourced from PubChem (CID 121231774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).