1-amino-3-iminoisoindole-4,5,6-triol

C8H7N3O3 — CID 139672198

IUPAC1-amino-3-iminoisoindole-4,5,6-triol
SMILES[H]/N=C1\N=C(N)c2cc(O)c(O)c(O)c21
InChIInChI=1S/C8H7N3O3/c9-7-2-1-3(12)5(13)6(14)4(2)8(10)11-7/h1,12-14H,(H3,9,10,11)
InChIKeyDZNYHGHAJVYSOX-UHFFFAOYSA-N
MW193.16 g/mol
LogP-0.15
Rot. Bonds

About 1-amino-3-iminoisoindole-4,5,6-triol

1-amino-3-iminoisoindole-4,5,6-triol (PubChem CID 139672198) has the molecular formula C8H7N3O3 and a molecular weight of 193.16 g/mol. Its IUPAC name is 1-amino-3-iminoisoindole-4,5,6-triol.

Molecular Properties

Compound Name1-amino-3-iminoisoindole-4,5,6-triol
PubChem CID139672198
Molecular FormulaC8H7N3O3
Molecular Weight193.16 g/mol
Exact Mass193.05
IUPAC Name1-amino-3-iminoisoindole-4,5,6-triol
SMILES[H]/N=C1\N=C(N)c2cc(O)c(O)c(O)c21
InChIInChI=1S/C8H7N3O3/c9-7-2-1-3(12)5(13)6(14)4(2)8(10)11-7/h1,12-14H,(H3,9,10,11)
InChIKeyDZNYHGHAJVYSOX-UHFFFAOYSA-N
XLogP-0.15
TPSA122.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-amino-3-iminoisoindole-4,5,6-triol with MolForge

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

Launch Full Analysis

Related Compounds

3-iminoisoindole-1,4-diamine
CID 173277790
3-imino-4,5,6-tris(methylsulfanyl)isoindol-1-amine
CID 139672227
3-iminoisoindol-1-amine
CID 139180243
7-fluoro-3-iminoisoindol-1-amine
CID 139654062
6-chloro-3-iminobenzo[f]isoindol-1-amine
CID 19991336
CID 102084661
CID 102084661
3-imino-6,7-dimethylisoindol-1-amine
CID 22764099
3-imino-4,5,6,7-tetrakis(methylsulfanyl)isoindol-1-amine
CID 139672184
(1-amino-3-iminoisoindol-5-yl)methanethiol
CID 155714870
chloro acetate;3-iminoisoindol-1-amine
CID 174364510
ethane;3-iminobenzo[f]isoindol-1-amine;propane
CID 91220284
3-imino-6-nitroisoindol-1-amine
CID 173160935

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-iminoisoindole-4,5,6-triol?
The IUPAC name of 1-amino-3-iminoisoindole-4,5,6-triol (CID 139672198) is 1-amino-3-iminoisoindole-4,5,6-triol.
What is the SMILES notation for 1-amino-3-iminoisoindole-4,5,6-triol?
The canonical SMILES for 1-amino-3-iminoisoindole-4,5,6-triol is [H]/N=C1\N=C(N)c2cc(O)c(O)c(O)c21.
What is the InChIKey of 1-amino-3-iminoisoindole-4,5,6-triol?
The InChIKey is DZNYHGHAJVYSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3/c9-7-2-1-3(12)5(13)6(14)4(2)8(10)11-7/h1,12-14H,(H3,9,10,11).
What are the key properties of 1-amino-3-iminoisoindole-4,5,6-triol?
1-amino-3-iminoisoindole-4,5,6-triol has a molecular weight of 193.16 g/mol, XLogP of -0.15, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-iminoisoindole-4,5,6-triol is sourced from PubChem (CID 139672198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).