5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione

C12H16N4O2 — CID 66686492

IUPAC5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione
SMILESCN(C)CCN1C(=O)c2cc(N)c(N)cc2C1=O
InChIInChI=1S/C12H16N4O2/c1-15(2)3-4-16-11(17)7-5-9(13)10(14)6-8(7)12(16)18/h5-6H,3-4,13-14H2,1-2H3
InChIKeySEPDFZDBBWCNME-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.01
Rot. Bonds3

About 5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione

5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione (PubChem CID 66686492) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione
PubChem CID66686492
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione
SMILESCN(C)CCN1C(=O)c2cc(N)c(N)cc2C1=O
InChIInChI=1S/C12H16N4O2/c1-15(2)3-4-16-11(17)7-5-9(13)10(14)6-8(7)12(16)18/h5-6H,3-4,13-14H2,1-2H3
InChIKeySEPDFZDBBWCNME-UHFFFAOYSA-N
XLogP0.01
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione?
The IUPAC name of 5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione (CID 66686492) is 5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione?
The canonical SMILES for 5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione is CN(C)CCN1C(=O)c2cc(N)c(N)cc2C1=O.
What is the InChIKey of 5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione?
The InChIKey is SEPDFZDBBWCNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-15(2)3-4-16-11(17)7-5-9(13)10(14)6-8(7)12(16)18/h5-6H,3-4,13-14H2,1-2H3.
What are the key properties of 5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione?
5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione has a molecular weight of 248.29 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 66686492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).