6-bromoisoquinoline-1,4-diamine

C9H8BrN3 — CID 84700564

IUPAC6-bromoisoquinoline-1,4-diamine
SMILESNc1cnc(N)c2ccc(Br)cc12
InChIInChI=1S/C9H8BrN3/c10-5-1-2-6-7(3-5)8(11)4-13-9(6)12/h1-4H,11H2,(H2,12,13)
InChIKeyXPAQFMFXHRHLCL-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.16
Rot. Bonds

About 6-bromoisoquinoline-1,4-diamine

6-bromoisoquinoline-1,4-diamine (PubChem CID 84700564) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 6-bromoisoquinoline-1,4-diamine.

Molecular Properties

Compound Name6-bromoisoquinoline-1,4-diamine
PubChem CID84700564
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name6-bromoisoquinoline-1,4-diamine
SMILESNc1cnc(N)c2ccc(Br)cc12
InChIInChI=1S/C9H8BrN3/c10-5-1-2-6-7(3-5)8(11)4-13-9(6)12/h1-4H,11H2,(H2,12,13)
InChIKeyXPAQFMFXHRHLCL-UHFFFAOYSA-N
XLogP2.16
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromoisoquinoline-1,4-diamine?
The IUPAC name of 6-bromoisoquinoline-1,4-diamine (CID 84700564) is 6-bromoisoquinoline-1,4-diamine.
What is the SMILES notation for 6-bromoisoquinoline-1,4-diamine?
The canonical SMILES for 6-bromoisoquinoline-1,4-diamine is Nc1cnc(N)c2ccc(Br)cc12.
What is the InChIKey of 6-bromoisoquinoline-1,4-diamine?
The InChIKey is XPAQFMFXHRHLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3/c10-5-1-2-6-7(3-5)8(11)4-13-9(6)12/h1-4H,11H2,(H2,12,13).
What are the key properties of 6-bromoisoquinoline-1,4-diamine?
6-bromoisoquinoline-1,4-diamine has a molecular weight of 238.09 g/mol, XLogP of 2.16, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromoisoquinoline-1,4-diamine is sourced from PubChem (CID 84700564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).