3-iminoisoindole-1,4-diamine

C8H8N4 — CID 173277790

IUPAC3-iminoisoindole-1,4-diamine
SMILES[H]/N=C1\N=C(N)c2cccc(N)c21
InChIInChI=1S/C8H8N4/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H,9H2,(H3,10,11,12)
InChIKeyGZDBIKGPCAQICZ-UHFFFAOYSA-N
MW160.18 g/mol
LogP0.31
Rot. Bonds

About 3-iminoisoindole-1,4-diamine

3-iminoisoindole-1,4-diamine (PubChem CID 173277790) has the molecular formula C8H8N4 and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-iminoisoindole-1,4-diamine.

Molecular Properties

Compound Name3-iminoisoindole-1,4-diamine
PubChem CID173277790
Molecular FormulaC8H8N4
Molecular Weight160.18 g/mol
Exact Mass160.07
IUPAC Name3-iminoisoindole-1,4-diamine
SMILES[H]/N=C1\N=C(N)c2cccc(N)c21
InChIInChI=1S/C8H8N4/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H,9H2,(H3,10,11,12)
InChIKeyGZDBIKGPCAQICZ-UHFFFAOYSA-N
XLogP0.31
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iminoisoindole-1,4-diamine?
The IUPAC name of 3-iminoisoindole-1,4-diamine (CID 173277790) is 3-iminoisoindole-1,4-diamine.
What is the SMILES notation for 3-iminoisoindole-1,4-diamine?
The canonical SMILES for 3-iminoisoindole-1,4-diamine is [H]/N=C1\N=C(N)c2cccc(N)c21.
What is the InChIKey of 3-iminoisoindole-1,4-diamine?
The InChIKey is GZDBIKGPCAQICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H,9H2,(H3,10,11,12).
What are the key properties of 3-iminoisoindole-1,4-diamine?
3-iminoisoindole-1,4-diamine has a molecular weight of 160.18 g/mol, XLogP of 0.31, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminoisoindole-1,4-diamine is sourced from PubChem (CID 173277790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).