bis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate

C18H14N4O9 — CID 70434049

IUPACbis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate
SMILESO.O=c1[nH]c(=O)c2c3c(ccc2[nH]1)OCO3.O=c1[nH]c(=O)c2c3c(ccc2[nH]1)OCO3
InChIInChI=1S/2C9H6N2O4.H2O/c2*12-8-6-4(10-9(13)11-8)1-2-5-7(6)15-3-14-5;/h2*1-2H,3H2,(H2,10,11,12,13);1H2
InChIKeyRMLFWQGGUQMNKY-UHFFFAOYSA-N
MW430.33 g/mol
LogP-0.93
Rot. Bonds

About bis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate

bis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate (PubChem CID 70434049) has the molecular formula C18H14N4O9 and a molecular weight of 430.33 g/mol. Its IUPAC name is bis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate.

Molecular Properties

Compound Namebis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate
PubChem CID70434049
Molecular FormulaC18H14N4O9
Molecular Weight430.33 g/mol
Exact Mass430.08
IUPAC Namebis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate
SMILESO.O=c1[nH]c(=O)c2c3c(ccc2[nH]1)OCO3.O=c1[nH]c(=O)c2c3c(ccc2[nH]1)OCO3
InChIInChI=1S/2C9H6N2O4.H2O/c2*12-8-6-4(10-9(13)11-8)1-2-5-7(6)15-3-14-5;/h2*1-2H,3H2,(H2,10,11,12,13);1H2
InChIKeyRMLFWQGGUQMNKY-UHFFFAOYSA-N
XLogP-0.93
TPSA199.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze bis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate 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 bis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate?
The IUPAC name of bis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate (CID 70434049) is bis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate.
What is the SMILES notation for bis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate?
The canonical SMILES for bis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate is O.O=c1[nH]c(=O)c2c3c(ccc2[nH]1)OCO3.O=c1[nH]c(=O)c2c3c(ccc2[nH]1)OCO3.
What is the InChIKey of bis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate?
The InChIKey is RMLFWQGGUQMNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H6N2O4.H2O/c2*12-8-6-4(10-9(13)11-8)1-2-5-7(6)15-3-14-5;/h2*1-2H,3H2,(H2,10,11,12,13);1H2.
What are the key properties of bis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate?
bis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate has a molecular weight of 430.33 g/mol, XLogP of -0.93, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6H-[1,3]dioxolo[4,5-f]quinazoline-7,9-dione);hydrate is sourced from PubChem (CID 70434049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).