isoquinoline-1,3-diamine

C9H9N3 — CID 13032237

IUPACisoquinoline-1,3-diamine
SMILESNc1cc2ccccc2c(N)n1
InChIInChI=1S/C9H9N3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H,(H4,10,11,12)
InChIKeyRJDNVPUMVQGSJU-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.40
Rot. Bonds

About isoquinoline-1,3-diamine

isoquinoline-1,3-diamine (PubChem CID 13032237) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is isoquinoline-1,3-diamine.

Molecular Properties

Compound Nameisoquinoline-1,3-diamine
PubChem CID13032237
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Nameisoquinoline-1,3-diamine
SMILESNc1cc2ccccc2c(N)n1
InChIInChI=1S/C9H9N3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H,(H4,10,11,12)
InChIKeyRJDNVPUMVQGSJU-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

Analyze isoquinoline-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of isoquinoline-1,3-diamine?
The IUPAC name of isoquinoline-1,3-diamine (CID 13032237) is isoquinoline-1,3-diamine.
What is the SMILES notation for isoquinoline-1,3-diamine?
The canonical SMILES for isoquinoline-1,3-diamine is Nc1cc2ccccc2c(N)n1.
What is the InChIKey of isoquinoline-1,3-diamine?
The InChIKey is RJDNVPUMVQGSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H,(H4,10,11,12).
What are the key properties of isoquinoline-1,3-diamine?
isoquinoline-1,3-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-1,3-diamine is sourced from PubChem (CID 13032237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).