isoquinoline-5,8-diamine

C9H9N3 — CID 12792703

IUPACisoquinoline-5,8-diamine
SMILESNc1ccc(N)c2cnccc12
InChIInChI=1S/C9H9N3/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H,10-11H2
InChIKeyUEYXZMIZYXYAJN-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.40
Rot. Bonds

About isoquinoline-5,8-diamine

isoquinoline-5,8-diamine (PubChem CID 12792703) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is isoquinoline-5,8-diamine.

Molecular Properties

Compound Nameisoquinoline-5,8-diamine
PubChem CID12792703
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Nameisoquinoline-5,8-diamine
SMILESNc1ccc(N)c2cnccc12
InChIInChI=1S/C9H9N3/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H,10-11H2
InChIKeyUEYXZMIZYXYAJN-UHFFFAOYSA-N
XLogP1.40
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isoquinoline-5,8-diamine?
The IUPAC name of isoquinoline-5,8-diamine (CID 12792703) is isoquinoline-5,8-diamine.
What is the SMILES notation for isoquinoline-5,8-diamine?
The canonical SMILES for isoquinoline-5,8-diamine is Nc1ccc(N)c2cnccc12.
What is the InChIKey of isoquinoline-5,8-diamine?
The InChIKey is UEYXZMIZYXYAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H,10-11H2.
What are the key properties of isoquinoline-5,8-diamine?
isoquinoline-5,8-diamine has a molecular weight of 159.19 g/mol, XLogP of 1.40, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-5,8-diamine is sourced from PubChem (CID 12792703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).