4-amino-4H-isochromene-1,3-dione

C9H7NO3 — CID 89006864

IUPAC4-amino-4H-isochromene-1,3-dione
SMILESNC1C(=O)OC(=O)c2ccccc21
InChIInChI=1S/C9H7NO3/c10-7-5-3-1-2-4-6(5)8(11)13-9(7)12/h1-4,7H,10H2
InChIKeyQGWVOXUTDBEJPD-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.38
Rot. Bonds

About 4-amino-4H-isochromene-1,3-dione

4-amino-4H-isochromene-1,3-dione (PubChem CID 89006864) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 4-amino-4H-isochromene-1,3-dione.

Molecular Properties

Compound Name4-amino-4H-isochromene-1,3-dione
PubChem CID89006864
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name4-amino-4H-isochromene-1,3-dione
SMILESNC1C(=O)OC(=O)c2ccccc21
InChIInChI=1S/C9H7NO3/c10-7-5-3-1-2-4-6(5)8(11)13-9(7)12/h1-4,7H,10H2
InChIKeyQGWVOXUTDBEJPD-UHFFFAOYSA-N
XLogP0.38
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-amino-4H-isochromene-1,3-dione 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 4-amino-4H-isochromene-1,3-dione?
The IUPAC name of 4-amino-4H-isochromene-1,3-dione (CID 89006864) is 4-amino-4H-isochromene-1,3-dione.
What is the SMILES notation for 4-amino-4H-isochromene-1,3-dione?
The canonical SMILES for 4-amino-4H-isochromene-1,3-dione is NC1C(=O)OC(=O)c2ccccc21.
What is the InChIKey of 4-amino-4H-isochromene-1,3-dione?
The InChIKey is QGWVOXUTDBEJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c10-7-5-3-1-2-4-6(5)8(11)13-9(7)12/h1-4,7H,10H2.
What are the key properties of 4-amino-4H-isochromene-1,3-dione?
4-amino-4H-isochromene-1,3-dione has a molecular weight of 177.16 g/mol, XLogP of 0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4H-isochromene-1,3-dione is sourced from PubChem (CID 89006864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).